Molecule SMILES: CC(O)C1C(C)CC1O
Rotational constants A, B, C (GHz): 2.03025, 1.52051, 1.12888
Dipole moment mu (Debye): 2.5204
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1223.8166
Zero-point vibrational energy (Hartree): 0.205134
Internal energy at 0 K (Hartree): -425.42047
Internal energy at 298.15 K (Hartree): -425.410581
Enthalpy at 298.15 K (Hartree): -425.409637
Free energy at 298.15 K (Hartree): -425.454432
Heat capacity at 298.15 K (cal/mol K): 38.453
Atomization energy at 0 K (kcal/mol): -2108.4842057741
Atomization energy at 298.15 K (kcal/mol): -2122.719874948
Atomization enthalpy at 298.15 K (kcal/mol): -2135.760766986
Atomization free energy at 298.15 K (kcal/mol): -1953.5428210391