Molecule SMILES: C1CC1(CC=O)O
Rotational constants A, B, C (GHz): 5.0528, 1.6871, 1.51332
Dipole moment mu (Debye): 1.7151
Isotropic polarizability alpha (Bohr^3): 57.58
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 828.0421
Zero-point vibrational energy (Hartree): 0.122494
Internal energy at 0 K (Hartree): -345.64287
Internal energy at 298.15 K (Hartree): -345.635217
Enthalpy at 298.15 K (Hartree): -345.634273
Free energy at 298.15 K (Hartree): -345.675205
Heat capacity at 298.15 K (cal/mol K): 27.249
Atomization energy at 0 K (kcal/mol): -1429.2571690121
Atomization energy at 298.15 K (kcal/mol): -1437.78627134
Atomization enthalpy at 298.15 K (kcal/mol): -1446.084450356
Atomization free energy at 298.15 K (kcal/mol): -1331.6619492601