Molecule SMILES: CCC1(O)C=CCC1=O
Rotational constants A, B, C (GHz): 2.40361, 1.44043, 1.17345
Dipole moment mu (Debye): 3.1583
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1145.9137
Zero-point vibrational energy (Hartree): 0.157577
Internal energy at 0 K (Hartree): -423.055747
Internal energy at 298.15 K (Hartree): -423.046475
Enthalpy at 298.15 K (Hartree): -423.045531
Free energy at 298.15 K (Hartree): -423.090046
Heat capacity at 298.15 K (cal/mol K): 34.491
Atomization energy at 0 K (kcal/mol): -1880.3024805951
Atomization energy at 298.15 K (kcal/mol): -1891.371111846
Atomization enthalpy at 298.15 K (kcal/mol): -1902.040019864
Atomization free energy at 298.15 K (kcal/mol): -1752.314489937