Molecule SMILES: CCCC1(C)CC(O)C1
Rotational constants A, B, C (GHz): 3.02533, 0.81537, 0.74298
Dipole moment mu (Debye): 1.5697
Isotropic polarizability alpha (Bohr^3): 88.96
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1681.849
Zero-point vibrational energy (Hartree): 0.22726
Internal energy at 0 K (Hartree): -389.490844
Internal energy at 298.15 K (Hartree): -389.480158
Enthalpy at 298.15 K (Hartree): -389.479214
Free energy at 298.15 K (Hartree): -389.526602
Heat capacity at 298.15 K (cal/mol K): 40.399
Atomization energy at 0 K (kcal/mol): -2288.977756989
Atomization energy at 298.15 K (kcal/mol): -2304.4910344871
Atomization enthalpy at 298.15 K (kcal/mol): -2318.717918535
Atomization free energy at 298.15 K (kcal/mol): -2122.0484403181