Molecule SMILES: CCC(C1CC1)C(C)=O
Rotational constants A, B, C (GHz): 1.88471, 1.29824, 0.92319
Dipole moment mu (Debye): 2.4794
Isotropic polarizability alpha (Bohr^3): 86.19
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1407.3203
Zero-point vibrational energy (Hartree): 0.203363
Internal energy at 0 K (Hartree): -388.306485
Internal energy at 298.15 K (Hartree): -388.295803
Enthalpy at 298.15 K (Hartree): -388.294859
Free energy at 298.15 K (Hartree): -388.342946
Heat capacity at 298.15 K (cal/mol K): 38.554
Atomization energy at 0 K (kcal/mol): -2173.6334451721
Atomization energy at 298.15 K (kcal/mol): -2187.3721272181
Atomization enthalpy at 298.15 K (kcal/mol): -2200.413019256
Atomization free energy at 298.15 K (kcal/mol): -2020.5162291001