Molecule SMILES: OC12CC3C1C(C2)C3=O
Rotational constants A, B, C (GHz): 3.74631, 1.44542, 1.27244
Dipole moment mu (Debye): 2.6618
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 991.7343
Zero-point vibrational energy (Hartree): 0.136014
Internal energy at 0 K (Hartree): -421.802035
Internal energy at 298.15 K (Hartree): -421.794671
Enthalpy at 298.15 K (Hartree): -421.793726
Free energy at 298.15 K (Hartree): -421.833617
Heat capacity at 298.15 K (cal/mol K): 29.337
Atomization energy at 0 K (kcal/mol): -1721.4385371011
Atomization energy at 298.15 K (kcal/mol): -1731.927350036
Atomization enthalpy at 298.15 K (kcal/mol): -1741.409638535
Atomization free energy at 298.15 K (kcal/mol): -1605.1165662621