Molecule SMILES: CC12C(OC1=O)C2C=O
Rotational constants A, B, C (GHz): 2.4409, 1.35136, 1.16267
Dipole moment mu (Debye): 4.0174
Isotropic polarizability alpha (Bohr^3): 66.99
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1100.2726
Zero-point vibrational energy (Hartree): 0.11033
Internal energy at 0 K (Hartree): -457.767845
Internal energy at 298.15 K (Hartree): -457.759504
Enthalpy at 298.15 K (Hartree): -457.75856
Free energy at 298.15 K (Hartree): -457.801214
Heat capacity at 298.15 K (cal/mol K): 29.821
Atomization energy at 0 K (kcal/mol): -1563.6507715421
Atomization energy at 298.15 K (kcal/mol): -1571.7487751871
Atomization enthalpy at 298.15 K (kcal/mol): -1580.045699185
Atomization free energy at 298.15 K (kcal/mol): -1461.565097386