Molecule SMILES: OC(C=O)C12CC1CC2
Rotational constants A, B, C (GHz): 3.2954, 1.10519, 1.05343
Dipole moment mu (Debye): 2.1562
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1219.0593
Zero-point vibrational energy (Hartree): 0.158357
Internal energy at 0 K (Hartree): -423.004783
Internal energy at 298.15 K (Hartree): -422.996204
Enthalpy at 298.15 K (Hartree): -422.995259
Free energy at 298.15 K (Hartree): -423.038388
Heat capacity at 298.15 K (cal/mol K): 32.434
Atomization energy at 0 K (kcal/mol): -1848.322111919
Atomization energy at 298.15 K (kcal/mol): -1859.825606907
Atomization enthalpy at 298.15 K (kcal/mol): -1870.493887416
Atomization free energy at 298.15 K (kcal/mol): -1719.898630015