Molecule SMILES: O=CC12NC3C1C=CC23
Rotational constants A, B, C (GHz): 3.22067, 1.56733, 1.33181
Dipole moment mu (Debye): 3.5329
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 966.9057
Zero-point vibrational energy (Hartree): 0.125024
Internal energy at 0 K (Hartree): -400.67102
Internal energy at 298.15 K (Hartree): -400.664101
Enthalpy at 298.15 K (Hartree): -400.663157
Free energy at 298.15 K (Hartree): -400.702564
Heat capacity at 298.15 K (cal/mol K): 27.214
Atomization energy at 0 K (kcal/mol): -1627.297126885
Atomization energy at 298.15 K (kcal/mol): -1637.1766285811
Atomization enthalpy at 298.15 K (kcal/mol): -1646.066548584
Atomization free energy at 298.15 K (kcal/mol): -1517.584708343