Molecule SMILES: CC1C2CC1(CO)C=C2
Rotational constants A, B, C (GHz): 2.3589, 1.58226, 1.17698
Dipole moment mu (Debye): 1.5448
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1135.4665
Zero-point vibrational energy (Hartree): 0.182602
Internal energy at 0 K (Hartree): -387.051067
Internal energy at 298.15 K (Hartree): -387.042403
Enthalpy at 298.15 K (Hartree): -387.041459
Free energy at 298.15 K (Hartree): -387.084051
Heat capacity at 298.15 K (cal/mol K): 34.219
Atomization energy at 0 K (kcal/mol): -2013.6989713241
Atomization energy at 298.15 K (kcal/mol): -2026.9268610441
Atomization enthalpy at 298.15 K (kcal/mol): -2038.781761072
Atomization free energy at 298.15 K (kcal/mol): -1871.7708682311