Molecule SMILES: CCCC1OC1CO
Rotational constants A, B, C (GHz): 4.83126, 0.85878, 0.81189
Dipole moment mu (Debye): 2.0683
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.341
Electronic spatial extent r2 (Bohr^2): 1477.0401
Zero-point vibrational energy (Hartree): 0.1755
Internal energy at 0 K (Hartree): -386.120306
Internal energy at 298.15 K (Hartree): -386.110838
Enthalpy at 298.15 K (Hartree): -386.109894
Free energy at 298.15 K (Hartree): -386.15542
Heat capacity at 298.15 K (cal/mol K): 33.453
Atomization energy at 0 K (kcal/mol): -1824.3192651601
Atomization energy at 298.15 K (kcal/mol): -1836.152829882
Atomization enthalpy at 298.15 K (kcal/mol): -1847.415361414
Atomization free energy at 298.15 K (kcal/mol): -1692.59885097