Molecule SMILES: CC1C2C3NC3C12CO
Rotational constants A, B, C (GHz): 2.40356, 1.43167, 1.19593
Dipole moment mu (Debye): 1.3842
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1142.1032
Zero-point vibrational energy (Hartree): 0.17022
Internal energy at 0 K (Hartree): -403.047426
Internal energy at 298.15 K (Hartree): -403.038462
Enthalpy at 298.15 K (Hartree): -403.037517
Free energy at 298.15 K (Hartree): -403.081519
Heat capacity at 298.15 K (cal/mol K): 33.965
Atomization energy at 0 K (kcal/mol): -1862.810039711
Atomization energy at 298.15 K (kcal/mol): -1874.960496478
Atomization enthalpy at 298.15 K (kcal/mol): -1886.221772992
Atomization free energy at 298.15 K (kcal/mol): -1727.9552180661