Molecule SMILES: CCCC1CC(C)(C)O1
Rotational constants A, B, C (GHz): 3.68508, 0.76057, 0.74279
Dipole moment mu (Debye): 1.4151
Isotropic polarizability alpha (Bohr^3): 90
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1741.0482
Zero-point vibrational energy (Hartree): 0.226649
Internal energy at 0 K (Hartree): -389.500893
Internal energy at 298.15 K (Hartree): -389.490102
Enthalpy at 298.15 K (Hartree): -389.489157
Free energy at 298.15 K (Hartree): -389.537122
Heat capacity at 298.15 K (cal/mol K): 40.086
Atomization energy at 0 K (kcal/mol): -2295.2835949301
Atomization energy at 298.15 K (kcal/mol): -2310.7309839831
Atomization enthalpy at 298.15 K (kcal/mol): -2324.957240522
Atomization free energy at 298.15 K (kcal/mol): -2128.6498349981