Molecule SMILES: [NH3+]C12CNC1C2C([O-])=O
Rotational constants A, B, C (GHz): 2.6309, 1.35792, 1.21901
Dipole moment mu (Debye): 6.0682
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1084.5022
Zero-point vibrational energy (Hartree): 0.13649
Internal energy at 0 K (Hartree): -455.109943
Internal energy at 298.15 K (Hartree): -455.101489
Enthalpy at 298.15 K (Hartree): -455.100545
Free energy at 298.15 K (Hartree): -455.143348
Heat capacity at 298.15 K (cal/mol K): 31.993
Atomization energy at 0 K (kcal/mol): -1617.102615671
Atomization energy at 298.15 K (kcal/mol): -1626.9061887781
Atomization enthalpy at 298.15 K (kcal/mol): -1636.3891047861
Atomization free energy at 298.15 K (kcal/mol): -1501.3083799011