Molecule SMILES: CC1OC2C1=CCC2=O
Rotational constants A, B, C (GHz): 3.51591, 1.31759, 1.03479
Dipole moment mu (Debye): 3.6124
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1148.4639
Zero-point vibrational energy (Hartree): 0.135244
Internal energy at 0 K (Hartree): -421.807485
Internal energy at 298.15 K (Hartree): -421.799575
Enthalpy at 298.15 K (Hartree): -421.798631
Free energy at 298.15 K (Hartree): -421.840056
Heat capacity at 298.15 K (cal/mol K): 29.97
Atomization energy at 0 K (kcal/mol): -1724.8584611511
Atomization energy at 298.15 K (kcal/mol): -1735.004654172
Atomization enthalpy at 298.15 K (kcal/mol): -1744.48757018
Atomization free energy at 298.15 K (kcal/mol): -1609.1570967131