Molecule SMILES: OC1CC11CC(=O)CO1
Rotational constants A, B, C (GHz): 3.07437, 1.24101, 1.05388
Dipole moment mu (Debye): 3.2238
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1152.2969
Zero-point vibrational energy (Hartree): 0.134378
Internal energy at 0 K (Hartree): -458.959743
Internal energy at 298.15 K (Hartree): -458.951502
Enthalpy at 298.15 K (Hartree): -458.950558
Free energy at 298.15 K (Hartree): -458.992757
Heat capacity at 298.15 K (cal/mol K): 31.375
Atomization energy at 0 K (kcal/mol): -1683.7258737101
Atomization energy at 298.15 K (kcal/mol): -1693.663733743
Atomization enthalpy at 298.15 K (kcal/mol): -1703.146649751
Atomization free energy at 298.15 K (kcal/mol): -1568.0464720871