Molecule SMILES: CC1OCC1C1CC1O
Rotational constants A, B, C (GHz): 2.95773, 1.09281, 0.88243
Dipole moment mu (Debye): 3.0855
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1356.6015
Zero-point vibrational energy (Hartree): 0.181596
Internal energy at 0 K (Hartree): -424.186915
Internal energy at 298.15 K (Hartree): -424.17744
Enthalpy at 298.15 K (Hartree): -424.176496
Free energy at 298.15 K (Hartree): -424.222356
Heat capacity at 298.15 K (cal/mol K): 34.918
Atomization energy at 0 K (kcal/mol): -1962.2689611931
Atomization energy at 298.15 K (kcal/mol): -1974.9873136051
Atomization enthalpy at 298.15 K (kcal/mol): -1986.842213633
Atomization free energy at 298.15 K (kcal/mol): -1821.6266240411