Molecule SMILES: OC12CC(=O)C1CCC2
Rotational constants A, B, C (GHz): 2.22822, 1.74035, 1.27451
Dipole moment mu (Debye): 3.2186
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1050.3663
Zero-point vibrational energy (Hartree): 0.159167
Internal energy at 0 K (Hartree): -423.051217
Internal energy at 298.15 K (Hartree): -423.043084
Enthalpy at 298.15 K (Hartree): -423.04214
Free energy at 298.15 K (Hartree): -423.083882
Heat capacity at 298.15 K (cal/mol K): 32.086
Atomization energy at 0 K (kcal/mol): -1877.4598648251
Atomization energy at 298.15 K (kcal/mol): -1889.243228827
Atomization enthalpy at 298.15 K (kcal/mol): -1899.912136845
Atomization free energy at 298.15 K (kcal/mol): -1748.4465244611