Molecule SMILES: CC1CC2CC1(C2)C=O
Rotational constants A, B, C (GHz): 2.39407, 1.59036, 1.18779
Dipole moment mu (Debye): 2.8359
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1120.7343
Zero-point vibrational energy (Hartree): 0.183577
Internal energy at 0 K (Hartree): -387.096711
Internal energy at 298.15 K (Hartree): -387.088411
Enthalpy at 298.15 K (Hartree): -387.087467
Free energy at 298.15 K (Hartree): -387.129595
Heat capacity at 298.15 K (cal/mol K): 32.548
Atomization energy at 0 K (kcal/mol): -2042.3409921201
Atomization energy at 298.15 K (kcal/mol): -2055.7972951161
Atomization enthalpy at 298.15 K (kcal/mol): -2067.652195144
Atomization free energy at 298.15 K (kcal/mol): -1900.3501381271