Molecule SMILES: CC(C)C1(CCC1)OC
Rotational constants A, B, C (GHz): 2.09385, 1.32345, 1.17954
Dipole moment mu (Debye): 1.0478
Isotropic polarizability alpha (Bohr^3): 88.27
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1286.8022
Zero-point vibrational energy (Hartree): 0.226826
Internal energy at 0 K (Hartree): -389.478479
Internal energy at 298.15 K (Hartree): -389.467792
Enthalpy at 298.15 K (Hartree): -389.466848
Free energy at 298.15 K (Hartree): -389.51374
Heat capacity at 298.15 K (cal/mol K): 40.166
Atomization energy at 0 K (kcal/mol): -2281.218608204
Atomization energy at 298.15 K (kcal/mol): -2296.731258193
Atomization enthalpy at 298.15 K (kcal/mol): -2310.958142241
Atomization free energy at 298.15 K (kcal/mol): -2113.9774195601