Molecule SMILES: CC1(O)CCC(=O)C=C1
Rotational constants A, B, C (GHz): 3.28827, 1.18762, 1.06625
Dipole moment mu (Debye): 3.8695
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.1825
Electronic spatial extent r2 (Bohr^2): 1188.9816
Zero-point vibrational energy (Hartree): 0.158652
Internal energy at 0 K (Hartree): -423.067027
Internal energy at 298.15 K (Hartree): -423.058267
Enthalpy at 298.15 K (Hartree): -423.057323
Free energy at 298.15 K (Hartree): -423.100104
Heat capacity at 298.15 K (cal/mol K): 33.912
Atomization energy at 0 K (kcal/mol): -1887.3807821151
Atomization energy at 298.15 K (kcal/mol): -1898.770697974
Atomization enthalpy at 298.15 K (kcal/mol): -1909.439605992
Atomization free energy at 298.15 K (kcal/mol): -1758.6259754591