Molecule SMILES: CC1CC2COC1C2=O
Rotational constants A, B, C (GHz): 2.59034, 1.58376, 1.46959
Dipole moment mu (Debye): 2.5249
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1008.4356
Zero-point vibrational energy (Hartree): 0.160964
Internal energy at 0 K (Hartree): -423.048571
Internal energy at 298.15 K (Hartree): -423.040844
Enthalpy at 298.15 K (Hartree): -423.0399
Free energy at 298.15 K (Hartree): -423.080696
Heat capacity at 298.15 K (cal/mol K): 30.222
Atomization energy at 0 K (kcal/mol): -1875.7994760111
Atomization energy at 298.15 K (kcal/mol): -1887.8376086671
Atomization enthalpy at 298.15 K (kcal/mol): -1898.506516685
Atomization free energy at 298.15 K (kcal/mol): -1746.447280787