Molecule SMILES: COC1C=CCC1=O
Rotational constants A, B, C (GHz): 3.3627, 1.80373, 1.23662
Dipole moment mu (Debye): 3.2852
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 968.9915
Zero-point vibrational energy (Hartree): 0.129335
Internal energy at 0 K (Hartree): -383.749104
Internal energy at 298.15 K (Hartree): -383.741237
Enthalpy at 298.15 K (Hartree): -383.740293
Free energy at 298.15 K (Hartree): -383.782209
Heat capacity at 298.15 K (cal/mol K): 28.001
Atomization energy at 0 K (kcal/mol): -1592.07190917
Atomization energy at 298.15 K (kcal/mol): -1601.355904825
Atomization enthalpy at 298.15 K (kcal/mol): -1610.246452337
Atomization free energy at 298.15 K (kcal/mol): -1485.832752943