Molecule SMILES: OC1CC(C=O)C11CC1
Rotational constants A, B, C (GHz): 2.56594, 1.27633, 0.99119
Dipole moment mu (Debye): 3.4284
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1222.1986
Zero-point vibrational energy (Hartree): 0.157453
Internal energy at 0 K (Hartree): -423.004769
Internal energy at 298.15 K (Hartree): -422.995681
Enthalpy at 298.15 K (Hartree): -422.994737
Free energy at 298.15 K (Hartree): -423.039261
Heat capacity at 298.15 K (cal/mol K): 33.617
Atomization energy at 0 K (kcal/mol): -1848.3133267931
Atomization energy at 298.15 K (kcal/mol): -1859.4974197
Atomization enthalpy at 298.15 K (kcal/mol): -1870.166327718
Atomization free energy at 298.15 K (kcal/mol): -1720.4464453721