Molecule SMILES: CCC12COC1C(O)C2
Rotational constants A, B, C (GHz): 3.04846, 1.20213, 1.01672
Dipole moment mu (Debye): 3.0868
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1254.2984
Zero-point vibrational energy (Hartree): 0.181598
Internal energy at 0 K (Hartree): -424.188053
Internal energy at 298.15 K (Hartree): -424.178844
Enthalpy at 298.15 K (Hartree): -424.1779
Free energy at 298.15 K (Hartree): -424.222148
Heat capacity at 298.15 K (cal/mol K): 34.588
Atomization energy at 0 K (kcal/mol): -1962.9830664351
Atomization energy at 298.15 K (kcal/mol): -1975.8683362411
Atomization enthalpy at 298.15 K (kcal/mol): -1987.7232362691
Atomization free energy at 298.15 K (kcal/mol): -1821.496102169