Molecule SMILES: OCCC12CC1(O)CC2
Rotational constants A, B, C (GHz): 3.15745, 0.92395, 0.82824
Dipole moment mu (Debye): 2.2432
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1459.2641
Zero-point vibrational energy (Hartree): 0.181196
Internal energy at 0 K (Hartree): -424.18971
Internal energy at 298.15 K (Hartree): -424.180014
Enthalpy at 298.15 K (Hartree): -424.17907
Free energy at 298.15 K (Hartree): -424.224557
Heat capacity at 298.15 K (cal/mol K): 36.176
Atomization energy at 0 K (kcal/mol): -1964.0228488481
Atomization energy at 298.15 K (kcal/mol): -1976.6025217711
Atomization enthalpy at 298.15 K (kcal/mol): -1988.457421799
Atomization free energy at 298.15 K (kcal/mol): -1823.0077713501