Molecule SMILES: O=COC1CC=CC1=O
Rotational constants A, B, C (GHz): 3.50147, 1.16421, 0.91469
Dipole moment mu (Debye): 6.0079
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1206.9698
Zero-point vibrational energy (Hartree): 0.112083
Internal energy at 0 K (Hartree): -457.81363
Internal energy at 298.15 K (Hartree): -457.805618
Enthalpy at 298.15 K (Hartree): -457.804674
Free energy at 298.15 K (Hartree): -457.847192
Heat capacity at 298.15 K (cal/mol K): 28.45
Atomization energy at 0 K (kcal/mol): -1592.3812711071
Atomization energy at 298.15 K (kcal/mol): -1600.685725213
Atomization enthalpy at 298.15 K (kcal/mol): -1608.982649211
Atomization free energy at 298.15 K (kcal/mol): -1490.416706188