Molecule SMILES: CC(C1CCC1)C(C)=O
Rotational constants A, B, C (GHz): 2.74, 1.03166, 0.88937
Dipole moment mu (Debye): 2.423
Isotropic polarizability alpha (Bohr^3): 86.02
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1444.0171
Zero-point vibrational energy (Hartree): 0.203954
Internal energy at 0 K (Hartree): -388.3091
Internal energy at 298.15 K (Hartree): -388.298739
Enthalpy at 298.15 K (Hartree): -388.297795
Free energy at 298.15 K (Hartree): -388.345559
Heat capacity at 298.15 K (cal/mol K): 37.504
Atomization energy at 0 K (kcal/mol): -2175.2743812071
Atomization energy at 298.15 K (kcal/mol): -2189.2144936421
Atomization enthalpy at 298.15 K (kcal/mol): -2202.25538568
Atomization free energy at 298.15 K (kcal/mol): -2022.1559101171