Molecule SMILES: OC1(C=O)C2CCCC12
Rotational constants A, B, C (GHz): 3.78951, 1.12302, 1.11665
Dipole moment mu (Debye): 2.4574
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1171.8787
Zero-point vibrational energy (Hartree): 0.159871
Internal energy at 0 K (Hartree): -423.040149
Internal energy at 298.15 K (Hartree): -423.031917
Enthalpy at 298.15 K (Hartree): -423.030973
Free energy at 298.15 K (Hartree): -423.073172
Heat capacity at 298.15 K (cal/mol K): 31.609
Atomization energy at 0 K (kcal/mol): -1870.514595213
Atomization energy at 298.15 K (kcal/mol): -1882.235835824
Atomization enthalpy at 298.15 K (kcal/mol): -1892.904743842
Atomization free energy at 298.15 K (kcal/mol): -1741.725903071