Molecule SMILES: CCCC1OCC1C=O
Rotational constants A, B, C (GHz): 2.46036, 0.94181, 0.73268
Dipole moment mu (Debye): 1.3963
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1593.3203
Zero-point vibrational energy (Hartree): 0.180665
Internal energy at 0 K (Hartree): -424.219654
Internal energy at 298.15 K (Hartree): -424.209673
Enthalpy at 298.15 K (Hartree): -424.208729
Free energy at 298.15 K (Hartree): -424.256107
Heat capacity at 298.15 K (cal/mol K): 34.962
Atomization energy at 0 K (kcal/mol): -1982.8129783441
Atomization energy at 298.15 K (kcal/mol): -1995.213811202
Atomization enthalpy at 298.15 K (kcal/mol): -2007.06871123
Atomization free energy at 298.15 K (kcal/mol): -1842.8056803