Molecule SMILES: CC1(CC(=O)O1)C1CO1
Rotational constants A, B, C (GHz): 2.87937, 1.31768, 1.09659
Dipole moment mu (Debye): 3.8028
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1127.1071
Zero-point vibrational energy (Hartree): 0.134234
Internal energy at 0 K (Hartree): -458.970864
Internal energy at 298.15 K (Hartree): -458.962472
Enthalpy at 298.15 K (Hartree): -458.961528
Free energy at 298.15 K (Hartree): -459.004262
Heat capacity at 298.15 K (cal/mol K): 31.086
Atomization energy at 0 K (kcal/mol): -1690.7044012991
Atomization energy at 298.15 K (kcal/mol): -1700.547507473
Atomization enthalpy at 298.15 K (kcal/mol): -1710.030423481
Atomization free energy at 298.15 K (kcal/mol): -1575.265963132