Molecule SMILES: CC1CC2C1C2(C)C=O
Rotational constants A, B, C (GHz): 3.76519, 1.00557, 0.95968
Dipole moment mu (Debye): 3.3139
Isotropic polarizability alpha (Bohr^3): 84.86
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1330.9049
Zero-point vibrational energy (Hartree): 0.181233
Internal energy at 0 K (Hartree): -387.082307
Internal energy at 298.15 K (Hartree): -387.073084
Enthalpy at 298.15 K (Hartree): -387.072139
Free energy at 298.15 K (Hartree): -387.116049
Heat capacity at 298.15 K (cal/mol K): 34.906
Atomization energy at 0 K (kcal/mol): -2033.3023524841
Atomization energy at 298.15 K (kcal/mol): -2046.1794646731
Atomization enthalpy at 298.15 K (kcal/mol): -2058.033737192
Atomization free energy at 298.15 K (kcal/mol): -1891.849901213