Molecule SMILES: CC1OCC1C1(O)CC1
Rotational constants A, B, C (GHz): 2.73735, 1.27485, 1.12606
Dipole moment mu (Debye): 3.1914
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1196.595
Zero-point vibrational energy (Hartree): 0.180577
Internal energy at 0 K (Hartree): -424.187877
Internal energy at 298.15 K (Hartree): -424.178158
Enthalpy at 298.15 K (Hartree): -424.177214
Free energy at 298.15 K (Hartree): -424.223088
Heat capacity at 298.15 K (cal/mol K): 35.757
Atomization energy at 0 K (kcal/mol): -1962.8726248511
Atomization energy at 298.15 K (kcal/mol): -1975.4378650671
Atomization enthalpy at 298.15 K (kcal/mol): -1987.292765095
Atomization free energy at 298.15 K (kcal/mol): -1822.085960629