Molecule SMILES: CC(C)C1CC11CCO1
Rotational constants A, B, C (GHz): 3.33412, 0.99256, 0.90816
Dipole moment mu (Debye): 1.6438
Isotropic polarizability alpha (Bohr^3): 86.25
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1423.3994
Zero-point vibrational energy (Hartree): 0.204628
Internal energy at 0 K (Hartree): -388.260212
Internal energy at 298.15 K (Hartree): -388.250507
Enthalpy at 298.15 K (Hartree): -388.249563
Free energy at 298.15 K (Hartree): -388.294893
Heat capacity at 298.15 K (cal/mol K): 36.715
Atomization energy at 0 K (kcal/mol): -2144.5967212151
Atomization energy at 298.15 K (kcal/mol): -2158.9484795541
Atomization enthalpy at 298.15 K (kcal/mol): -2171.989371592
Atomization free energy at 298.15 K (kcal/mol): -1990.3625391231