Molecule SMILES: OC12CC1CCC(=O)C2
Rotational constants A, B, C (GHz): 2.60311, 1.45478, 1.16463
Dipole moment mu (Debye): 1.9406
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1106.2499
Zero-point vibrational energy (Hartree): 0.159682
Internal energy at 0 K (Hartree): -423.044341
Internal energy at 298.15 K (Hartree): -423.036073
Enthalpy at 298.15 K (Hartree): -423.035129
Free energy at 298.15 K (Hartree): -423.07732
Heat capacity at 298.15 K (cal/mol K): 32.28
Atomization energy at 0 K (kcal/mol): -1873.145112941
Atomization energy at 298.15 K (kcal/mol): -1884.843763228
Atomization enthalpy at 298.15 K (kcal/mol): -1895.512671246
Atomization free energy at 298.15 K (kcal/mol): -1744.3288104031