Molecule SMILES: CCCC1(O)CCC1O
Rotational constants A, B, C (GHz): 2.38331, 1.00924, 0.94502
Dipole moment mu (Debye): 1.3578
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1443.6598
Zero-point vibrational energy (Hartree): 0.203709
Internal energy at 0 K (Hartree): -425.420696
Internal energy at 298.15 K (Hartree): -425.410209
Enthalpy at 298.15 K (Hartree): -425.409265
Free energy at 298.15 K (Hartree): -425.455976
Heat capacity at 298.15 K (cal/mol K): 39.318
Atomization energy at 0 K (kcal/mol): -2108.6260228081
Atomization energy at 298.15 K (kcal/mol): -2122.4864416
Atomization enthalpy at 298.15 K (kcal/mol): -2135.527333638
Atomization free energy at 298.15 K (kcal/mol): -1954.511694935