Molecule SMILES: CC1CC1(C)CC=O
Rotational constants A, B, C (GHz): 4.6994, 1.08098, 1.01774
Dipole moment mu (Debye): 2.8696
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1220.0523
Zero-point vibrational energy (Hartree): 0.174254
Internal energy at 0 K (Hartree): -349.009631
Internal energy at 298.15 K (Hartree): -349.000195
Enthalpy at 298.15 K (Hartree): -348.999251
Free energy at 298.15 K (Hartree): -349.044059
Heat capacity at 298.15 K (cal/mol K): 33.932
Atomization energy at 0 K (kcal/mol): -1891.5455593481
Atomization energy at 298.15 K (kcal/mol): -1903.3998318671
Atomization enthalpy at 298.15 K (kcal/mol): -1914.662363399
Atomization free energy at 298.15 K (kcal/mol): -1759.6506976561