Molecule SMILES: CCC1OCC=CC1=O
Rotational constants A, B, C (GHz): 2.48789, 1.4467, 0.9527
Dipole moment mu (Debye): 3.1132
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 1240.5373
Zero-point vibrational energy (Hartree): 0.158948
Internal energy at 0 K (Hartree): -423.056041
Internal energy at 298.15 K (Hartree): -423.047326
Enthalpy at 298.15 K (Hartree): -423.046382
Free energy at 298.15 K (Hartree): -423.08976
Heat capacity at 298.15 K (cal/mol K): 32.389
Atomization energy at 0 K (kcal/mol): -1880.4869682411
Atomization energy at 298.15 K (kcal/mol): -1891.905122005
Atomization enthalpy at 298.15 K (kcal/mol): -1902.574030023
Atomization free energy at 298.15 K (kcal/mol): -1752.135022363