Molecule SMILES: CC1OC2(CC1C2)C=O
Rotational constants A, B, C (GHz): 3.05074, 1.35993, 1.14348
Dipole moment mu (Debye): 4.134
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1126.5017
Zero-point vibrational energy (Hartree): 0.158905
Internal energy at 0 K (Hartree): -423.01521
Internal energy at 298.15 K (Hartree): -423.007157
Enthalpy at 298.15 K (Hartree): -423.006213
Free energy at 298.15 K (Hartree): -423.047772
Heat capacity at 298.15 K (cal/mol K): 31.328
Atomization energy at 0 K (kcal/mol): -1854.8651482621
Atomization energy at 298.15 K (kcal/mol): -1866.698712984
Atomization enthalpy at 298.15 K (kcal/mol): -1877.367621002
Atomization free energy at 298.15 K (kcal/mol): -1725.7871744711