Molecule SMILES: CC1C2OC1C21CC1
Rotational constants A, B, C (GHz): 4.98336, 1.58773, 1.42176
Dipole moment mu (Debye): 1.8258
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 937.9651
Zero-point vibrational energy (Hartree): 0.153176
Internal energy at 0 K (Hartree): -347.712282
Internal energy at 298.15 K (Hartree): -347.705088
Enthalpy at 298.15 K (Hartree): -347.704144
Free energy at 298.15 K (Hartree): -347.743227
Heat capacity at 298.15 K (cal/mol K): 28.64
Atomization energy at 0 K (kcal/mol): -1705.2990056211
Atomization energy at 298.15 K (kcal/mol): -1716.78304783
Atomization enthalpy at 298.15 K (kcal/mol): -1726.859587352
Atomization free energy at 298.15 K (kcal/mol): -1584.589491854