Molecule SMILES: COC1CC2C1CC2=O
Rotational constants A, B, C (GHz): 3.62675, 1.06072, 1.01574
Dipole moment mu (Debye): 3.4066
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1250.0889
Zero-point vibrational energy (Hartree): 0.158269
Internal energy at 0 K (Hartree): -423.00776
Internal energy at 298.15 K (Hartree): -422.99919
Enthalpy at 298.15 K (Hartree): -422.998246
Free energy at 298.15 K (Hartree): -423.041625
Heat capacity at 298.15 K (cal/mol K): 31.867
Atomization energy at 0 K (kcal/mol): -1850.1902062121
Atomization energy at 298.15 K (kcal/mol): -1861.6993487811
Atomization enthalpy at 298.15 K (kcal/mol): -1872.368256799
Atomization free energy at 298.15 K (kcal/mol): -1721.929876648