Molecule SMILES: NC1=C(C[NH3+])OC=C1[O-]
Rotational constants A, B, C (GHz): 2.78607, 1.43739, 1.00112
Dipole moment mu (Debye): 12.2366
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.1177
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.1132
Electronic spatial extent r2 (Bohr^2): 1149.9399
Zero-point vibrational energy (Hartree): 0.135665
Internal energy at 0 K (Hartree): -455.08104
Internal energy at 298.15 K (Hartree): -455.07277
Enthalpy at 298.15 K (Hartree): -455.071825
Free energy at 298.15 K (Hartree): -455.113925
Heat capacity at 298.15 K (cal/mol K): 31.509
Atomization energy at 0 K (kcal/mol): -1598.965723044
Atomization energy at 298.15 K (kcal/mol): -1608.884757807
Atomization enthalpy at 298.15 K (kcal/mol): -1618.367046306
Atomization free energy at 298.15 K (kcal/mol): -1482.845182594