Molecule SMILES: OC1C2CC1(CC=O)C2
Rotational constants A, B, C (GHz): 3.2712, 1.04038, 0.93233
Dipole moment mu (Debye): 2.5389
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1289.3151
Zero-point vibrational energy (Hartree): 0.158052
Internal energy at 0 K (Hartree): -422.981874
Internal energy at 298.15 K (Hartree): -422.973179
Enthalpy at 298.15 K (Hartree): -422.972234
Free energy at 298.15 K (Hartree): -423.016175
Heat capacity at 298.15 K (cal/mol K): 32.457
Atomization energy at 0 K (kcal/mol): -1833.9465082381
Atomization energy at 298.15 K (kcal/mol): -1845.3772121821
Atomization enthalpy at 298.15 K (kcal/mol): -1856.045492691
Atomization free energy at 298.15 K (kcal/mol): -1705.9597725981