Molecule SMILES: CN1CC([NH3+])(C1)C([O-])=O
Rotational constants A, B, C (GHz): 3.06895, 1.16191, 0.98633
Dipole moment mu (Debye): 4.1954
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1246.1937
Zero-point vibrational energy (Hartree): 0.159438
Internal energy at 0 K (Hartree): -456.349542
Internal energy at 298.15 K (Hartree): -456.34047
Enthalpy at 298.15 K (Hartree): -456.339526
Free energy at 298.15 K (Hartree): -456.383544
Heat capacity at 298.15 K (cal/mol K): 33.83
Atomization energy at 0 K (kcal/mol): -1767.110524648
Atomization energy at 298.15 K (kcal/mol): -1778.3034026811
Atomization enthalpy at 298.15 K (kcal/mol): -1788.972310699
Atomization free energy at 298.15 K (kcal/mol): -1638.319949979