Molecule SMILES: CCc1cocc1C=O
Rotational constants A, B, C (GHz): 1.97632, 1.55462, 0.92678
Dipole moment mu (Debye): 3.2389
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 1244.9281
Zero-point vibrational energy (Hartree): 0.135736
Internal energy at 0 K (Hartree): -421.871932
Internal energy at 298.15 K (Hartree): -421.863374
Enthalpy at 298.15 K (Hartree): -421.86243
Free energy at 298.15 K (Hartree): -421.905711
Heat capacity at 298.15 K (cal/mol K): 30.823
Atomization energy at 0 K (kcal/mol): -1765.2995336741
Atomization energy at 298.15 K (kcal/mol): -1775.0391008631
Atomization enthalpy at 298.15 K (kcal/mol): -1784.5220168711
Atomization free energy at 298.15 K (kcal/mol): -1650.356200108