Molecule SMILES: OC12C(NC1=[NH2+])[C-]2C=O
Rotational constants A, B, C (GHz): 2.54192, 1.18435, 1.08839
Dipole moment mu (Debye): 2.8194
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0743
HOMO-LUMO gap (Hartree): 0.1589
Electronic spatial extent r2 (Bohr^2): 1172.8719
Zero-point vibrational energy (Hartree): 0.109494
Internal energy at 0 K (Hartree): -453.90064
Internal energy at 298.15 K (Hartree): -453.891162
Enthalpy at 298.15 K (Hartree): -453.890218
Free energy at 298.15 K (Hartree): -453.935982
Heat capacity at 298.15 K (cal/mol K): 33.676
Atomization energy at 0 K (kcal/mol): -1486.105719358
Atomization energy at 298.15 K (kcal/mol): -1493.489617761
Atomization enthalpy at 298.15 K (kcal/mol): -1501.786541759
Atomization free energy at 298.15 K (kcal/mol): -1384.897930293