Molecule SMILES: COC(C)C1C2CC1C2
Rotational constants A, B, C (GHz): 3.2753, 1.03113, 0.92776
Dipole moment mu (Debye): 1.0093
Isotropic polarizability alpha (Bohr^3): 87.04
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3347
Electronic spatial extent r2 (Bohr^2): 1397.1841
Zero-point vibrational energy (Hartree): 0.205432
Internal energy at 0 K (Hartree): -388.228278
Internal energy at 298.15 K (Hartree): -388.218925
Enthalpy at 298.15 K (Hartree): -388.217981
Free energy at 298.15 K (Hartree): -388.263239
Heat capacity at 298.15 K (cal/mol K): 35.189
Atomization energy at 0 K (kcal/mol): -2124.557848809
Atomization energy at 298.15 K (kcal/mol): -2139.1304903161
Atomization enthalpy at 298.15 K (kcal/mol): -2152.171382354
Atomization free energy at 298.15 K (kcal/mol): -1970.4993692371