Molecule SMILES: CCCC1OC(=O)C=C1
Rotational constants A, B, C (GHz): 3.6787, 0.88919, 0.76698
Dipole moment mu (Debye): 4.6433
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1514.8912
Zero-point vibrational energy (Hartree): 0.159213
Internal energy at 0 K (Hartree): -423.086269
Internal energy at 298.15 K (Hartree): -423.077478
Enthalpy at 298.15 K (Hartree): -423.076533
Free energy at 298.15 K (Hartree): -423.120501
Heat capacity at 298.15 K (cal/mol K): 32.225
Atomization energy at 0 K (kcal/mol): -1899.4553102931
Atomization energy at 298.15 K (kcal/mol): -1910.825773373
Atomization enthalpy at 298.15 K (kcal/mol): -1921.494053882
Atomization free energy at 298.15 K (kcal/mol): -1771.425276532