Molecule SMILES: OC12CCC1=CCC2=O
Rotational constants A, B, C (GHz): 2.49601, 1.77095, 1.32288
Dipole moment mu (Debye): 1.8434
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 998.0506
Zero-point vibrational energy (Hartree): 0.135548
Internal energy at 0 K (Hartree): -421.819462
Internal energy at 298.15 K (Hartree): -421.811554
Enthalpy at 298.15 K (Hartree): -421.81061
Free energy at 298.15 K (Hartree): -421.851912
Heat capacity at 298.15 K (cal/mol K): 30.574
Atomization energy at 0 K (kcal/mol): -1732.3741364441
Atomization energy at 298.15 K (kcal/mol): -1742.521584483
Atomization enthalpy at 298.15 K (kcal/mol): -1752.004500491
Atomization free energy at 298.15 K (kcal/mol): -1616.5968434171