Molecule SMILES: OC1C2C=CC(C=O)C12
Rotational constants A, B, C (GHz): 2.6866, 1.59658, 1.35781
Dipole moment mu (Debye): 3.2375
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 989.0556
Zero-point vibrational energy (Hartree): 0.135486
Internal energy at 0 K (Hartree): -421.820318
Internal energy at 298.15 K (Hartree): -421.812378
Enthalpy at 298.15 K (Hartree): -421.811434
Free energy at 298.15 K (Hartree): -421.853095
Heat capacity at 298.15 K (cal/mol K): 30.166
Atomization energy at 0 K (kcal/mol): -1732.9112841481
Atomization energy at 298.15 K (kcal/mol): -1743.0386518991
Atomization enthalpy at 298.15 K (kcal/mol): -1752.521567907
Atomization free energy at 298.15 K (kcal/mol): -1617.339186564