Molecule SMILES: C1CC(C1)(C=O)O
Rotational constants A, B, C (GHz): 4.7079, 2.13499, 1.91552
Dipole moment mu (Debye): 2.3577
Isotropic polarizability alpha (Bohr^3): 57.78
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 716.0438
Zero-point vibrational energy (Hartree): 0.124213
Internal energy at 0 K (Hartree): -345.655534
Internal energy at 298.15 K (Hartree): -345.648676
Enthalpy at 298.15 K (Hartree): -345.647731
Free energy at 298.15 K (Hartree): -345.686216
Heat capacity at 298.15 K (cal/mol K): 25.586
Atomization energy at 0 K (kcal/mol): -1437.203942988
Atomization energy at 298.15 K (kcal/mol): -1446.231914971
Atomization enthalpy at 298.15 K (kcal/mol): -1454.529466478
Atomization free energy at 298.15 K (kcal/mol): -1338.571450859