Molecule SMILES: COC1(CO)CC1CO
Rotational constants A, B, C (GHz): 2.35452, 1.14464, 1.02985
Dipole moment mu (Debye): 1.723
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1295.817
Zero-point vibrational energy (Hartree): 0.180558
Internal energy at 0 K (Hartree): -461.322597
Internal energy at 298.15 K (Hartree): -461.312188
Enthalpy at 298.15 K (Hartree): -461.311244
Free energy at 298.15 K (Hartree): -461.358199
Heat capacity at 298.15 K (cal/mol K): 37.682
Atomization energy at 0 K (kcal/mol): -1910.7347845681
Atomization energy at 298.15 K (kcal/mol): -1922.866416065
Atomization enthalpy at 298.15 K (kcal/mol): -1934.721316093
Atomization free energy at 298.15 K (kcal/mol): -1769.9374526931