Molecule SMILES: CC1OCC2CC1C2
Rotational constants A, B, C (GHz): 3.23682, 2.14605, 1.78316
Dipole moment mu (Debye): 1.3359
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 849.0186
Zero-point vibrational energy (Hartree): 0.179296
Internal energy at 0 K (Hartree): -348.998665
Internal energy at 298.15 K (Hartree): -348.991496
Enthalpy at 298.15 K (Hartree): -348.990551
Free energy at 298.15 K (Hartree): -349.029937
Heat capacity at 298.15 K (cal/mol K): 28.61
Atomization energy at 0 K (kcal/mol): -1884.6642956541
Atomization energy at 298.15 K (kcal/mol): -1897.941131076
Atomization enthalpy at 298.15 K (kcal/mol): -1909.203035099
Atomization free energy at 298.15 K (kcal/mol): -1750.789015558