Molecule SMILES: NC1(CC([O-])=O)C[NH2+]C1
Rotational constants A, B, C (GHz): 3.50078, 1.07166, 1.02677
Dipole moment mu (Debye): 13.7959
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.1658
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.1592
Electronic spatial extent r2 (Bohr^2): 1220.3581
Zero-point vibrational energy (Hartree): 0.160601
Internal energy at 0 K (Hartree): -456.294492
Internal energy at 298.15 K (Hartree): -456.285624
Enthalpy at 298.15 K (Hartree): -456.28468
Free energy at 298.15 K (Hartree): -456.328902
Heat capacity at 298.15 K (cal/mol K): 33.561
Atomization energy at 0 K (kcal/mol): -1732.566154198
Atomization energy at 298.15 K (kcal/mol): -1743.887044067
Atomization enthalpy at 298.15 K (kcal/mol): -1754.555952085
Atomization free energy at 298.15 K (kcal/mol): -1604.031603201