Molecule SMILES: OC1CC(=O)C=CC=C1
Rotational constants A, B, C (GHz): 2.18299, 1.74592, 1.13196
Dipole moment mu (Debye): 3.6789
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0811
HOMO-LUMO gap (Hartree): 0.1639
Electronic spatial extent r2 (Bohr^2): 1080.6613
Zero-point vibrational energy (Hartree): 0.137024
Internal energy at 0 K (Hartree): -421.850621
Internal energy at 298.15 K (Hartree): -421.842496
Enthalpy at 298.15 K (Hartree): -421.841552
Free energy at 298.15 K (Hartree): -421.883887
Heat capacity at 298.15 K (cal/mol K): 30.628
Atomization energy at 0 K (kcal/mol): -1751.926689375
Atomization energy at 298.15 K (kcal/mol): -1761.937967961
Atomization enthalpy at 298.15 K (kcal/mol): -1771.420883969
Atomization free energy at 298.15 K (kcal/mol): -1636.661443692