Molecule SMILES: CC1C(C(C)=O)C1(C)O
Rotational constants A, B, C (GHz): 2.15493, 1.26217, 1.10388
Dipole moment mu (Debye): 1.8801
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1266.7223
Zero-point vibrational energy (Hartree): 0.178729
Internal energy at 0 K (Hartree): -424.242569
Internal energy at 298.15 K (Hartree): -424.231974
Enthalpy at 298.15 K (Hartree): -424.23103
Free energy at 298.15 K (Hartree): -424.27773
Heat capacity at 298.15 K (cal/mol K): 38.971
Atomization energy at 0 K (kcal/mol): -1997.1923470791
Atomization energy at 298.15 K (kcal/mol): -2009.207889411
Atomization enthalpy at 298.15 K (kcal/mol): -2021.062789439
Atomization free energy at 298.15 K (kcal/mol): -1856.3743074071