Molecule SMILES: CC1(C)C2C1C(=O)C2O
Rotational constants A, B, C (GHz): 2.88659, 1.23031, 1.11621
Dipole moment mu (Debye): 2.8983
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1185.9292
Zero-point vibrational energy (Hartree): 0.157029
Internal energy at 0 K (Hartree): -423.015062
Internal energy at 298.15 K (Hartree): -423.005831
Enthalpy at 298.15 K (Hartree): -423.004887
Free energy at 298.15 K (Hartree): -423.04867
Heat capacity at 298.15 K (cal/mol K): 34.811
Atomization energy at 0 K (kcal/mol): -1854.7722769301
Atomization energy at 298.15 K (kcal/mol): -1865.8666360501
Atomization enthalpy at 298.15 K (kcal/mol): -1876.535544068
Atomization free energy at 298.15 K (kcal/mol): -1726.3506775531