Molecule SMILES: OC12C3CC1C3C2C=O
Rotational constants A, B, C (GHz): 3.41796, 1.29847, 1.11156
Dipole moment mu (Debye): 3.0012
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1099.8389
Zero-point vibrational energy (Hartree): 0.135009
Internal energy at 0 K (Hartree): -421.755504
Internal energy at 298.15 K (Hartree): -421.74782
Enthalpy at 298.15 K (Hartree): -421.746876
Free energy at 298.15 K (Hartree): -421.787811
Heat capacity at 298.15 K (cal/mol K): 29.725
Atomization energy at 0 K (kcal/mol): -1692.239915822
Atomization energy at 298.15 K (kcal/mol): -1702.5279258771
Atomization enthalpy at 298.15 K (kcal/mol): -1712.010841885
Atomization free energy at 298.15 K (kcal/mol): -1576.372889008