Molecule SMILES: CC1CC(C)(CO)C1=O
Rotational constants A, B, C (GHz): 2.52878, 1.24619, 1.07728
Dipole moment mu (Debye): 3.2468
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1248.907
Zero-point vibrational energy (Hartree): 0.180515
Internal energy at 0 K (Hartree): -424.242702
Internal energy at 298.15 K (Hartree): -424.232698
Enthalpy at 298.15 K (Hartree): -424.231754
Free energy at 298.15 K (Hartree): -424.277485
Heat capacity at 298.15 K (cal/mol K): 36.882
Atomization energy at 0 K (kcal/mol): -1997.2758057761
Atomization energy at 298.15 K (kcal/mol): -2009.6622059271
Atomization enthalpy at 298.15 K (kcal/mol): -2021.5171059551
Atomization free energy at 298.15 K (kcal/mol): -1856.2205677021