Molecule SMILES: CN1CC([NH3+])C1C([O-])=O
Rotational constants A, B, C (GHz): 2.03821, 1.70492, 1.01556
Dipole moment mu (Debye): 5.9706
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1178.9297
Zero-point vibrational energy (Hartree): 0.159947
Internal energy at 0 K (Hartree): -456.34851
Internal energy at 298.15 K (Hartree): -456.339602
Enthalpy at 298.15 K (Hartree): -456.338657
Free energy at 298.15 K (Hartree): -456.382345
Heat capacity at 298.15 K (cal/mol K): 33.128
Atomization energy at 0 K (kcal/mol): -1766.46293536
Atomization energy at 298.15 K (kcal/mol): -1777.7587248691
Atomization enthalpy at 298.15 K (kcal/mol): -1788.427005378
Atomization free energy at 298.15 K (kcal/mol): -1637.567566688