Molecule SMILES: CC1CC=CC1(C)C=O
Rotational constants A, B, C (GHz): 2.14323, 1.50307, 1.19891
Dipole moment mu (Debye): 2.7835
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1163.3314
Zero-point vibrational energy (Hartree): 0.18119
Internal energy at 0 K (Hartree): -387.11743
Internal energy at 298.15 K (Hartree): -387.108034
Enthalpy at 298.15 K (Hartree): -387.10709
Free energy at 298.15 K (Hartree): -387.151624
Heat capacity at 298.15 K (cal/mol K): 35.391
Atomization energy at 0 K (kcal/mol): -2055.3423510911
Atomization energy at 298.15 K (kcal/mol): -2068.1109042231
Atomization enthalpy at 298.15 K (kcal/mol): -2079.965804251
Atomization free energy at 298.15 K (kcal/mol): -1914.1735338881