Molecule SMILES: CCC(=O)C(C)C1CC1
Rotational constants A, B, C (GHz): 2.46355, 1.03328, 0.84047
Dipole moment mu (Debye): 2.3964
Isotropic polarizability alpha (Bohr^3): 86.29
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1506.7404
Zero-point vibrational energy (Hartree): 0.203285
Internal energy at 0 K (Hartree): -388.307739
Internal energy at 298.15 K (Hartree): -388.297015
Enthalpy at 298.15 K (Hartree): -388.296071
Free energy at 298.15 K (Hartree): -388.34458
Heat capacity at 298.15 K (cal/mol K): 38.585
Atomization energy at 0 K (kcal/mol): -2174.4203414581
Atomization energy at 298.15 K (kcal/mol): -2188.132668126
Atomization enthalpy at 298.15 K (kcal/mol): -2201.173560164
Atomization free energy at 298.15 K (kcal/mol): -2021.541578806