Molecule SMILES: CC(=O)CC1CC1
Rotational constants A, B, C (GHz): 5.34125, 1.56122, 1.3846
Dipole moment mu (Debye): 2.6593
Isotropic polarizability alpha (Bohr^3): 64.63
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 914.8221
Zero-point vibrational energy (Hartree): 0.146878
Internal energy at 0 K (Hartree): -309.727603
Internal energy at 298.15 K (Hartree): -309.719627
Enthalpy at 298.15 K (Hartree): -309.718683
Free energy at 298.15 K (Hartree): -309.761177
Heat capacity at 298.15 K (cal/mol K): 28.05
Atomization energy at 0 K (kcal/mol): -1618.761121958
Atomization energy at 298.15 K (kcal/mol): -1628.865271876
Atomization enthalpy at 298.15 K (kcal/mol): -1638.349442902
Atomization free energy at 298.15 K (kcal/mol): -1508.828447757