Molecule SMILES: CC1OC1C1(O)CC1
Rotational constants A, B, C (GHz): 3.7715, 1.50965, 1.41774
Dipole moment mu (Debye): 1.4928
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 971.2863
Zero-point vibrational energy (Hartree): 0.152128
Internal energy at 0 K (Hartree): -384.906258
Internal energy at 298.15 K (Hartree): -384.898058
Enthalpy at 298.15 K (Hartree): -384.897114
Free energy at 298.15 K (Hartree): -384.938646
Heat capacity at 298.15 K (cal/mol K): 31.302
Atomization energy at 0 K (kcal/mol): -1690.344838642
Atomization energy at 298.15 K (kcal/mol): -1701.196979288
Atomization enthalpy at 298.15 K (kcal/mol): -1711.27351881
Atomization free energy at 298.15 K (kcal/mol): -1570.28479669