Molecule SMILES: CC1CC2CC1C1OC21
Rotational constants A, B, C (GHz): 2.82258, 1.67045, 1.47299
Dipole moment mu (Debye): 1.9663
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3355
Electronic spatial extent r2 (Bohr^2): 1000.1052
Zero-point vibrational energy (Hartree): 0.186004
Internal energy at 0 K (Hartree): -387.090734
Internal energy at 298.15 K (Hartree): -387.083645
Enthalpy at 298.15 K (Hartree): -387.082701
Free energy at 298.15 K (Hartree): -387.121774
Heat capacity at 298.15 K (cal/mol K): 30.133
Atomization energy at 0 K (kcal/mol): -2038.5903708271
Atomization energy at 298.15 K (kcal/mol): -2052.8065872221
Atomization enthalpy at 298.15 K (kcal/mol): -2064.66148725
Atomization free energy at 298.15 K (kcal/mol): -1895.4423902381