Molecule SMILES: CC1(C)C(CC1=O)C=O
Rotational constants A, B, C (GHz): 2.59408, 1.2127, 1.03442
Dipole moment mu (Debye): 0.6019
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1219.3605
Zero-point vibrational energy (Hartree): 0.15564
Internal energy at 0 K (Hartree): -423.050471
Internal energy at 298.15 K (Hartree): -423.040723
Enthalpy at 298.15 K (Hartree): -423.039778
Free energy at 298.15 K (Hartree): -423.085514
Heat capacity at 298.15 K (cal/mol K): 35.178
Atomization energy at 0 K (kcal/mol): -1876.9917431111
Atomization energy at 298.15 K (kcal/mol): -1887.7616800781
Atomization enthalpy at 298.15 K (kcal/mol): -1898.4299605871
Atomization free energy at 298.15 K (kcal/mol): -1749.4706191491