Molecule SMILES: CC1CC(O)C1(C)C=O
Rotational constants A, B, C (GHz): 1.75475, 1.56658, 1.18903
Dipole moment mu (Debye): 3.085
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1193.4969
Zero-point vibrational energy (Hartree): 0.179718
Internal energy at 0 K (Hartree): -424.231624
Internal energy at 298.15 K (Hartree): -424.221477
Enthalpy at 298.15 K (Hartree): -424.220532
Free energy at 298.15 K (Hartree): -424.266561
Heat capacity at 298.15 K (cal/mol K): 37.392
Atomization energy at 0 K (kcal/mol): -1990.3242610741
Atomization energy at 298.15 K (kcal/mol): -2002.620927438
Atomization enthalpy at 298.15 K (kcal/mol): -2014.475199957
Atomization free energy at 298.15 K (kcal/mol): -1849.3656593861