Molecule SMILES: CC1(CC(=O)CO1)C
Rotational constants A, B, C (GHz): 3.7136, 1.55941, 1.46759
Dipole moment mu (Debye): 2.1445
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 944.2922
Zero-point vibrational energy (Hartree): 0.152074
Internal energy at 0 K (Hartree): -384.975241
Internal energy at 298.15 K (Hartree): -384.967127
Enthalpy at 298.15 K (Hartree): -384.966182
Free energy at 298.15 K (Hartree): -385.007455
Heat capacity at 298.15 K (cal/mol K): 30.861
Atomization energy at 0 K (kcal/mol): -1733.632291989
Atomization energy at 298.15 K (kcal/mol): -1744.5383984091
Atomization enthalpy at 298.15 K (kcal/mol): -1754.614310422
Atomization free energy at 298.15 K (kcal/mol): -1613.4630634711