Molecule SMILES: CC1CC2C1OC21CC1
Rotational constants A, B, C (GHz): 4.28609, 1.12414, 1.03781
Dipole moment mu (Debye): 1.5354
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1248.9848
Zero-point vibrational energy (Hartree): 0.182161
Internal energy at 0 K (Hartree): -387.045969
Internal energy at 298.15 K (Hartree): -387.037604
Enthalpy at 298.15 K (Hartree): -387.03666
Free energy at 298.15 K (Hartree): -387.07902
Heat capacity at 298.15 K (cal/mol K): 32.988
Atomization energy at 0 K (kcal/mol): -2010.4999304421
Atomization energy at 298.15 K (kcal/mol): -2023.9154453531
Atomization enthalpy at 298.15 K (kcal/mol): -2035.770345381
Atomization free energy at 298.15 K (kcal/mol): -1868.6138704521