Molecule SMILES: CCC1COC(=O)C=C1
Rotational constants A, B, C (GHz): 4.42701, 0.94903, 0.81576
Dipole moment mu (Debye): 5.1619
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1409.3729
Zero-point vibrational energy (Hartree): 0.159967
Internal energy at 0 K (Hartree): -423.076904
Internal energy at 298.15 K (Hartree): -423.068292
Enthalpy at 298.15 K (Hartree): -423.067348
Free energy at 298.15 K (Hartree): -423.110526
Heat capacity at 298.15 K (cal/mol K): 32.046
Atomization energy at 0 K (kcal/mol): -1893.5786885081
Atomization energy at 298.15 K (kcal/mol): -1905.061475699
Atomization enthalpy at 298.15 K (kcal/mol): -1915.730383717
Atomization free energy at 298.15 K (kcal/mol): -1765.165874257