Molecule SMILES: O=CC1CC1(C=O)C=O
Rotational constants A, B, C (GHz): 2.08356, 1.3915, 0.98508
Dipole moment mu (Debye): 2.6347
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0762
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1180.7224
Zero-point vibrational energy (Hartree): 0.108889
Internal energy at 0 K (Hartree): -457.776362
Internal energy at 298.15 K (Hartree): -457.767361
Enthalpy at 298.15 K (Hartree): -457.766417
Free energy at 298.15 K (Hartree): -457.810742
Heat capacity at 298.15 K (cal/mol K): 31.062
Atomization energy at 0 K (kcal/mol): -1568.9952656951
Atomization energy at 298.15 K (kcal/mol): -1576.6791134001
Atomization enthalpy at 298.15 K (kcal/mol): -1584.976037398
Atomization free energy at 298.15 K (kcal/mol): -1467.5440031381