Molecule SMILES: COC(C)CC1(C)CC1
Rotational constants A, B, C (GHz): 2.46939, 1.00116, 0.89671
Dipole moment mu (Debye): 1.1458
Isotropic polarizability alpha (Bohr^3): 89.55
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1507.1455
Zero-point vibrational energy (Hartree): 0.226241
Internal energy at 0 K (Hartree): -389.477941
Internal energy at 298.15 K (Hartree): -389.466825
Enthalpy at 298.15 K (Hartree): -389.46588
Free energy at 298.15 K (Hartree): -389.514887
Heat capacity at 298.15 K (cal/mol K): 40.822
Atomization energy at 0 K (kcal/mol): -2280.881008362
Atomization energy at 298.15 K (kcal/mol): -2296.1244569901
Atomization enthalpy at 298.15 K (kcal/mol): -2310.350713529
Atomization free energy at 298.15 K (kcal/mol): -2114.697172383