Molecule SMILES: CC1OC2CC12CC=O
Rotational constants A, B, C (GHz): 2.78749, 1.16831, 0.96383
Dipole moment mu (Debye): 1.9562
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1256.8809
Zero-point vibrational energy (Hartree): 0.156812
Internal energy at 0 K (Hartree): -422.99465
Internal energy at 298.15 K (Hartree): -422.985602
Enthalpy at 298.15 K (Hartree): -422.984657
Free energy at 298.15 K (Hartree): -423.0294
Heat capacity at 298.15 K (cal/mol K): 33.082
Atomization energy at 0 K (kcal/mol): -1841.963563222
Atomization energy at 298.15 K (kcal/mol): -1853.172756489
Atomization enthalpy at 298.15 K (kcal/mol): -1863.841036998
Atomization free energy at 298.15 K (kcal/mol): -1714.2585791231