Molecule SMILES: CC1C2OCC2CC1O
Rotational constants A, B, C (GHz): 2.22887, 1.79528, 1.43029
Dipole moment mu (Debye): 2.9889
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1035.4131
Zero-point vibrational energy (Hartree): 0.1838
Internal energy at 0 K (Hartree): -424.22198
Internal energy at 298.15 K (Hartree): -424.213572
Enthalpy at 298.15 K (Hartree): -424.212628
Free energy at 298.15 K (Hartree): -424.254547
Heat capacity at 298.15 K (cal/mol K): 32.972
Atomization energy at 0 K (kcal/mol): -1984.272564278
Atomization energy at 298.15 K (kcal/mol): -1997.660468793
Atomization enthalpy at 298.15 K (kcal/mol): -2009.515368821
Atomization free energy at 298.15 K (kcal/mol): -1841.82676626