Molecule SMILES: CC1C2C3N2CC13CO
Rotational constants A, B, C (GHz): 2.55332, 1.59653, 1.26417
Dipole moment mu (Debye): 2.8326
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1071.0967
Zero-point vibrational energy (Hartree): 0.170974
Internal energy at 0 K (Hartree): -403.07419
Internal energy at 298.15 K (Hartree): -403.065703
Enthalpy at 298.15 K (Hartree): -403.064759
Free energy at 298.15 K (Hartree): -403.107126
Heat capacity at 298.15 K (cal/mol K): 32.782
Atomization energy at 0 K (kcal/mol): -1879.604690587
Atomization energy at 298.15 K (kcal/mol): -1892.054469147
Atomization enthalpy at 298.15 K (kcal/mol): -1903.31637317
Atomization free energy at 298.15 K (kcal/mol): -1744.023841029