Molecule SMILES: CC12OC1C1CCC21C
Rotational constants A, B, C (GHz): 2.4117, 1.82832, 1.36783
Dipole moment mu (Debye): 1.7642
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1046.7146
Zero-point vibrational energy (Hartree): 0.181483
Internal energy at 0 K (Hartree): -387.045877
Internal energy at 298.15 K (Hartree): -387.037377
Enthalpy at 298.15 K (Hartree): -387.036432
Free energy at 298.15 K (Hartree): -387.078208
Heat capacity at 298.15 K (cal/mol K): 33.973
Atomization energy at 0 K (kcal/mol): -2010.4421996141
Atomization energy at 298.15 K (kcal/mol): -2023.77300081
Atomization enthalpy at 298.15 K (kcal/mol): -2035.627273329
Atomization free energy at 298.15 K (kcal/mol): -1868.104333144