Molecule SMILES: CCCC1OCC1=O
Rotational constants A, B, C (GHz): 4.39066, 1.08153, 0.92877
Dipole moment mu (Debye): 1.1725
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1269.5129
Zero-point vibrational energy (Hartree): 0.151936
Internal energy at 0 K (Hartree): -384.942589
Internal energy at 298.15 K (Hartree): -384.93396
Enthalpy at 298.15 K (Hartree): -384.933016
Free energy at 298.15 K (Hartree): -384.97654
Heat capacity at 298.15 K (cal/mol K): 30.438
Atomization energy at 0 K (kcal/mol): -1713.1428681211
Atomization energy at 298.15 K (kcal/mol): -1723.7258074061
Atomization enthalpy at 298.15 K (kcal/mol): -1733.802346928
Atomization free energy at 298.15 K (kcal/mol): -1594.063622736