Molecule SMILES: CCCC1OC1CC=O
Rotational constants A, B, C (GHz): 4.22066, 0.61152, 0.57838
Dipole moment mu (Debye): 3.2038
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1965.4354
Zero-point vibrational energy (Hartree): 0.179491
Internal energy at 0 K (Hartree): -424.221171
Internal energy at 298.15 K (Hartree): -424.210743
Enthalpy at 298.15 K (Hartree): -424.209799
Free energy at 298.15 K (Hartree): -424.258481
Heat capacity at 298.15 K (cal/mol K): 36.106
Atomization energy at 0 K (kcal/mol): -1983.7649094971
Atomization energy at 298.15 K (kcal/mol): -1995.885245832
Atomization enthalpy at 298.15 K (kcal/mol): -2007.74014586
Atomization free energy at 298.15 K (kcal/mol): -1844.295386666