Molecule SMILES: CC1(O)CC1C1CCO1
Rotational constants A, B, C (GHz): 3.60617, 1.03991, 0.9378
Dipole moment mu (Debye): 1.1667
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1326.7305
Zero-point vibrational energy (Hartree): 0.181186
Internal energy at 0 K (Hartree): -424.192292
Internal energy at 298.15 K (Hartree): -424.18291
Enthalpy at 298.15 K (Hartree): -424.181966
Free energy at 298.15 K (Hartree): -424.226683
Heat capacity at 298.15 K (cal/mol K): 35.286
Atomization energy at 0 K (kcal/mol): -1965.6430770861
Atomization energy at 298.15 K (kcal/mol): -1978.419787835
Atomization enthalpy at 298.15 K (kcal/mol): -1990.274687863
Atomization free energy at 298.15 K (kcal/mol): -1824.3418554841