Molecule SMILES: O=CC12CCC(O1)C2=O
Rotational constants A, B, C (GHz): 2.59889, 1.59626, 1.29976
Dipole moment mu (Debye): 4.1476
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 993.8633
Zero-point vibrational energy (Hartree): 0.111646
Internal energy at 0 K (Hartree): -457.753111
Internal energy at 298.15 K (Hartree): -457.745524
Enthalpy at 298.15 K (Hartree): -457.744579
Free energy at 298.15 K (Hartree): -457.785548
Heat capacity at 298.15 K (cal/mol K): 28.019
Atomization energy at 0 K (kcal/mol): -1554.4050539361
Atomization energy at 298.15 K (kcal/mol): -1562.9761993671
Atomization enthalpy at 298.15 K (kcal/mol): -1571.272495856
Atomization free energy at 298.15 K (kcal/mol): -1451.734541392