Molecule SMILES: CCCC(C)O
Rotational constants A, B, C (GHz): 7.1604, 1.71893, 1.49915
Dipole moment mu (Debye): 1.3758
Isotropic polarizability alpha (Bohr^3): 60.39
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 858.1408
Zero-point vibrational energy (Hartree): 0.164563
Internal energy at 0 K (Hartree): -272.84456
Internal energy at 298.15 K (Hartree): -272.836468
Enthalpy at 298.15 K (Hartree): -272.835524
Free energy at 298.15 K (Hartree): -272.876391
Heat capacity at 298.15 K (cal/mol K): 28.823
Atomization energy at 0 K (kcal/mol): -1595.658123105
Atomization energy at 298.15 K (kcal/mol): -1606.5774072141
Atomization enthalpy at 298.15 K (kcal/mol): -1616.655201754
Atomization free energy at 298.15 K (kcal/mol): -1480.38785735