Molecule SMILES: CC(C)C1C(O)CC1O
Rotational constants A, B, C (GHz): 2.22237, 1.36008, 1.06567
Dipole moment mu (Debye): 2.4618
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1267.1527
Zero-point vibrational energy (Hartree): 0.204409
Internal energy at 0 K (Hartree): -425.418045
Internal energy at 298.15 K (Hartree): -425.407935
Enthalpy at 298.15 K (Hartree): -425.406991
Free energy at 298.15 K (Hartree): -425.45269
Heat capacity at 298.15 K (cal/mol K): 38.687
Atomization energy at 0 K (kcal/mol): -2106.9624964491
Atomization energy at 298.15 K (kcal/mol): -2121.0594861341
Atomization enthalpy at 298.15 K (kcal/mol): -2134.100378172
Atomization free energy at 298.15 K (kcal/mol): -1952.4497003611