Molecule SMILES: CC1CC2OC2C1C
Rotational constants A, B, C (GHz): 2.99468, 2.09413, 1.49193
Dipole moment mu (Debye): 1.8343
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 920.1402
Zero-point vibrational energy (Hartree): 0.177974
Internal energy at 0 K (Hartree): -349.003533
Internal energy at 298.15 K (Hartree): -348.995769
Enthalpy at 298.15 K (Hartree): -348.994825
Free energy at 298.15 K (Hartree): -349.035515
Heat capacity at 298.15 K (cal/mol K): 30.376
Atomization energy at 0 K (kcal/mol): -1887.719009466
Atomization energy at 298.15 K (kcal/mol): -1900.622477033
Atomization enthalpy at 298.15 K (kcal/mol): -1911.885008565
Atomization free energy at 298.15 K (kcal/mol): -1754.28926076