Molecule SMILES: CC1C2C3CN3C12CO
Rotational constants A, B, C (GHz): 2.50229, 1.47029, 1.13935
Dipole moment mu (Debye): 1.9579
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1148.2267
Zero-point vibrational energy (Hartree): 0.170512
Internal energy at 0 K (Hartree): -403.04481
Internal energy at 298.15 K (Hartree): -403.036032
Enthalpy at 298.15 K (Hartree): -403.035088
Free energy at 298.15 K (Hartree): -403.078155
Heat capacity at 298.15 K (cal/mol K): 33.781
Atomization energy at 0 K (kcal/mol): -1861.168476167
Atomization energy at 298.15 K (kcal/mol): -1873.435649608
Atomization enthalpy at 298.15 K (kcal/mol): -1884.697553631
Atomization free energy at 298.15 K (kcal/mol): -1725.84427779