Molecule SMILES: CC(C)(C)C(O)CCO
Rotational constants A, B, C (GHz): 2.68144, 0.84543, 0.7699
Dipole moment mu (Debye): 0.2799
Isotropic polarizability alpha (Bohr^3): 85.13
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1642.0427
Zero-point vibrational energy (Hartree): 0.225325
Internal energy at 0 K (Hartree): -426.6288
Internal energy at 298.15 K (Hartree): -426.616903
Enthalpy at 298.15 K (Hartree): -426.615959
Free energy at 298.15 K (Hartree): -426.665699
Heat capacity at 298.15 K (cal/mol K): 43.832
Atomization energy at 0 K (kcal/mol): -2238.8705358301
Atomization energy at 298.15 K (kcal/mol): -2253.62327242
Atomization enthalpy at 298.15 K (kcal/mol): -2267.850156468
Atomization free energy at 298.15 K (kcal/mol): -2072.4011832561