Molecule SMILES: OC12CC(C1)CCC2=O
Rotational constants A, B, C (GHz): 2.41272, 1.91265, 1.30231
Dipole moment mu (Debye): 2.9686
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1005.8637
Zero-point vibrational energy (Hartree): 0.160804
Internal energy at 0 K (Hartree): -423.055173
Internal energy at 298.15 K (Hartree): -423.04751
Enthalpy at 298.15 K (Hartree): -423.046566
Free energy at 298.15 K (Hartree): -423.087301
Heat capacity at 298.15 K (cal/mol K): 30.841
Atomization energy at 0 K (kcal/mol): -1879.9422904291
Atomization energy at 298.15 K (kcal/mol): -1892.020583661
Atomization enthalpy at 298.15 K (kcal/mol): -1902.689491679
Atomization free energy at 298.15 K (kcal/mol): -1750.5919777321