Molecule SMILES: CC1CC2(C1)OC1CC21
Rotational constants A, B, C (GHz): 3.61071, 1.19988, 1.11072
Dipole moment mu (Debye): 1.5
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1198.059
Zero-point vibrational energy (Hartree): 0.182104
Internal energy at 0 K (Hartree): -387.04252
Internal energy at 298.15 K (Hartree): -387.034264
Enthalpy at 298.15 K (Hartree): -387.033319
Free energy at 298.15 K (Hartree): -387.075266
Heat capacity at 298.15 K (cal/mol K): 32.915
Atomization energy at 0 K (kcal/mol): -2008.3356519011
Atomization energy at 298.15 K (kcal/mol): -2021.8195652931
Atomization enthalpy at 298.15 K (kcal/mol): -2033.673837812
Atomization free energy at 298.15 K (kcal/mol): -1866.2582016661