Molecule SMILES: CCC1(CC1O)C(C)O
Rotational constants A, B, C (GHz): 1.96355, 1.39497, 1.01252
Dipole moment mu (Debye): 1.8012
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1304.6494
Zero-point vibrational energy (Hartree): 0.203089
Internal energy at 0 K (Hartree): -425.410837
Internal energy at 298.15 K (Hartree): -425.400036
Enthalpy at 298.15 K (Hartree): -425.399092
Free energy at 298.15 K (Hartree): -425.44624
Heat capacity at 298.15 K (cal/mol K): 40.644
Atomization energy at 0 K (kcal/mol): -2102.4394115771
Atomization energy at 298.15 K (kcal/mol): -2116.1027925431
Atomization enthalpy at 298.15 K (kcal/mol): -2129.143684581
Atomization free energy at 298.15 K (kcal/mol): -1948.402267311