Molecule SMILES: CC(C)C(=O)C1CC1
Rotational constants A, B, C (GHz): 3.91789, 1.29356, 1.13033
Dipole moment mu (Debye): 2.5558
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1148.8798
Zero-point vibrational energy (Hartree): 0.175526
Internal energy at 0 K (Hartree): -349.023774
Internal energy at 298.15 K (Hartree): -349.014551
Enthalpy at 298.15 K (Hartree): -349.013606
Free energy at 298.15 K (Hartree): -349.058173
Heat capacity at 298.15 K (cal/mol K): 33.309
Atomization energy at 0 K (kcal/mol): -1900.420419135
Atomization energy at 298.15 K (kcal/mol): -1912.408351071
Atomization enthalpy at 298.15 K (kcal/mol): -1923.670255094
Atomization free energy at 298.15 K (kcal/mol): -1768.5073596821