Molecule SMILES: O=CC12CC(O1)C(=O)C2
Rotational constants A, B, C (GHz): 3.69724, 1.27635, 1.11461
Dipole moment mu (Debye): 2.2992
Isotropic polarizability alpha (Bohr^3): 65.52
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0548
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 1059.4796
Zero-point vibrational energy (Hartree): 0.111409
Internal energy at 0 K (Hartree): -457.756372
Internal energy at 298.15 K (Hartree): -457.748864
Enthalpy at 298.15 K (Hartree): -457.74792
Free energy at 298.15 K (Hartree): -457.788917
Heat capacity at 298.15 K (cal/mol K): 28.012
Atomization energy at 0 K (kcal/mol): -1556.4513607851
Atomization energy at 298.15 K (kcal/mol): -1565.072079427
Atomization enthalpy at 298.15 K (kcal/mol): -1573.369003425
Atomization free energy at 298.15 K (kcal/mol): -1453.848619213