Molecule SMILES: CC1C2C3C1=CCC23O
Rotational constants A, B, C (GHz): 3.18563, 1.54217, 1.19168
Dipole moment mu (Debye): 0.6286
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 1071.8475
Zero-point vibrational energy (Hartree): 0.158443
Internal energy at 0 K (Hartree): -385.787285
Internal energy at 298.15 K (Hartree): -385.77945
Enthalpy at 298.15 K (Hartree): -385.778505
Free energy at 298.15 K (Hartree): -385.818884
Heat capacity at 298.15 K (cal/mol K): 32.082
Atomization energy at 0 K (kcal/mol): -1848.5160122001
Atomization energy at 298.15 K (kcal/mol): -1860.4870013931
Atomization enthalpy at 298.15 K (kcal/mol): -1871.155281902
Atomization free energy at 298.15 K (kcal/mol): -1719.0897709141