Molecule SMILES: CC1(O)C=CCCC1=O
Rotational constants A, B, C (GHz): 2.2722, 1.71622, 1.30729
Dipole moment mu (Debye): 3.4987
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1057.4233
Zero-point vibrational energy (Hartree): 0.157851
Internal energy at 0 K (Hartree): -423.056235
Internal energy at 298.15 K (Hartree): -423.047065
Enthalpy at 298.15 K (Hartree): -423.046121
Free energy at 298.15 K (Hartree): -423.090329
Heat capacity at 298.15 K (cal/mol K): 34.414
Atomization energy at 0 K (kcal/mol): -1880.6087049871
Atomization energy at 298.15 K (kcal/mol): -1891.741342156
Atomization enthalpy at 298.15 K (kcal/mol): -1902.410250174
Atomization free energy at 298.15 K (kcal/mol): -1752.4920749841