Molecule SMILES: [NH3+]C12CC1NC2C([O-])=O
Rotational constants A, B, C (GHz): 2.55081, 1.54675, 1.15512
Dipole moment mu (Debye): 6.7799
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1068.0588
Zero-point vibrational energy (Hartree): 0.136842
Internal energy at 0 K (Hartree): -455.11651
Internal energy at 298.15 K (Hartree): -455.108348
Enthalpy at 298.15 K (Hartree): -455.107404
Free energy at 298.15 K (Hartree): -455.149366
Heat capacity at 298.15 K (cal/mol K): 31.423
Atomization energy at 0 K (kcal/mol): -1621.2234672741
Atomization energy at 298.15 K (kcal/mol): -1631.2102730091
Atomization enthalpy at 298.15 K (kcal/mol): -1640.693189017
Atomization free energy at 298.15 K (kcal/mol): -1505.0847290631