Molecule SMILES: CC1C2C3C1CC23C=O
Rotational constants A, B, C (GHz): 4.54378, 1.10998, 1.02161
Dipole moment mu (Debye): 3.5064
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1208.2211
Zero-point vibrational energy (Hartree): 0.159173
Internal energy at 0 K (Hartree): -385.857463
Internal energy at 298.15 K (Hartree): -385.849525
Enthalpy at 298.15 K (Hartree): -385.848581
Free energy at 298.15 K (Hartree): -385.8898
Heat capacity at 298.15 K (cal/mol K): 30.925
Atomization energy at 0 K (kcal/mol): -1892.5533388021
Atomization energy at 298.15 K (kcal/mol): -1904.4596945681
Atomization enthalpy at 298.15 K (kcal/mol): -1915.128602586
Atomization free energy at 298.15 K (kcal/mol): -1763.5901991581