Molecule SMILES: [O-]C(=O)C1[NH2+]CC11CN1
Rotational constants A, B, C (GHz): 2.48628, 1.53629, 1.12581
Dipole moment mu (Debye): 3.8269
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1085.4413
Zero-point vibrational energy (Hartree): 0.137432
Internal energy at 0 K (Hartree): -455.127624
Internal energy at 298.15 K (Hartree): -455.119649
Enthalpy at 298.15 K (Hartree): -455.118705
Free energy at 298.15 K (Hartree): -455.160706
Heat capacity at 298.15 K (cal/mol K): 29.87
Atomization energy at 0 K (kcal/mol): -1628.1976023001
Atomization energy at 298.15 K (kcal/mol): -1638.301752218
Atomization enthalpy at 298.15 K (kcal/mol): -1647.784668226
Atomization free energy at 298.15 K (kcal/mol): -1512.200681123