Molecule SMILES: OC12CC3C1CCC23O
Rotational constants A, B, C (GHz): 2.12399, 1.97392, 1.69733
Dipole moment mu (Debye): 1.7982
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 941.7115
Zero-point vibrational energy (Hartree): 0.160187
Internal energy at 0 K (Hartree): -422.995606
Internal energy at 298.15 K (Hartree): -422.98786
Enthalpy at 298.15 K (Hartree): -422.986916
Free energy at 298.15 K (Hartree): -423.027126
Heat capacity at 298.15 K (cal/mol K): 31.704
Atomization energy at 0 K (kcal/mol): -1842.5634618261
Atomization energy at 298.15 K (kcal/mol): -1854.5896718111
Atomization enthalpy at 298.15 K (kcal/mol): -1865.258579829
Atomization free energy at 298.15 K (kcal/mol): -1712.831623657