Molecule SMILES: OC12CC(C1)(CC2)C=O
Rotational constants A, B, C (GHz): 3.34225, 1.2443, 1.08897
Dipole moment mu (Debye): 3.7864
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1142.9896
Zero-point vibrational energy (Hartree): 0.159365
Internal energy at 0 K (Hartree): -423.028597
Internal energy at 298.15 K (Hartree): -423.020422
Enthalpy at 298.15 K (Hartree): -423.019478
Free energy at 298.15 K (Hartree): -423.061274
Heat capacity at 298.15 K (cal/mol K): 32.009
Atomization energy at 0 K (kcal/mol): -1863.2656112451
Atomization energy at 298.15 K (kcal/mol): -1875.0226198691
Atomization enthalpy at 298.15 K (kcal/mol): -1885.691527887
Atomization free energy at 298.15 K (kcal/mol): -1734.2598009891