Molecule SMILES: CC(C)C1(CC1)C=O
Rotational constants A, B, C (GHz): 2.77449, 1.56179, 1.42019
Dipole moment mu (Debye): 2.8065
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1026.6079
Zero-point vibrational energy (Hartree): 0.175027
Internal energy at 0 K (Hartree): -349.013648
Internal energy at 298.15 K (Hartree): -349.004539
Enthalpy at 298.15 K (Hartree): -349.003595
Free energy at 298.15 K (Hartree): -349.047062
Heat capacity at 298.15 K (cal/mol K): 33.637
Atomization energy at 0 K (kcal/mol): -1894.066263001
Atomization energy at 298.15 K (kcal/mol): -1906.1257309631
Atomization enthalpy at 298.15 K (kcal/mol): -1917.388262495
Atomization free energy at 298.15 K (kcal/mol): -1761.535107183