Molecule SMILES: CC1(CC1)OC2(CC2)C
Rotational constants A, B, C (GHz): 2.77544, 1.22783, 1.07274
Dipole moment mu (Debye): 1.0546
Isotropic polarizability alpha (Bohr^3): 85.75
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1273.5319
Zero-point vibrational energy (Hartree): 0.203145
Internal energy at 0 K (Hartree): -388.258817
Internal energy at 298.15 K (Hartree): -388.249036
Enthalpy at 298.15 K (Hartree): -388.248092
Free energy at 298.15 K (Hartree): -388.292994
Heat capacity at 298.15 K (cal/mol K): 38.329
Atomization energy at 0 K (kcal/mol): -2143.7213461601
Atomization energy at 298.15 K (kcal/mol): -2158.025413815
Atomization enthalpy at 298.15 K (kcal/mol): -2171.066305853
Atomization free energy at 298.15 K (kcal/mol): -1989.1708995321