Molecule SMILES: c1coc2c1CCC2=O
Rotational constants A, B, C (GHz): 3.08396, 1.68853, 1.10594
Dipole moment mu (Debye): 4.3359
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1026.0043
Zero-point vibrational energy (Hartree): 0.115205
Internal energy at 0 K (Hartree): -420.685275
Internal energy at 298.15 K (Hartree): -420.678524
Enthalpy at 298.15 K (Hartree): -420.67758
Free energy at 298.15 K (Hartree): -420.716716
Heat capacity at 298.15 K (cal/mol K): 25.97
Atomization energy at 0 K (kcal/mol): -1648.5132061751
Atomization energy at 298.15 K (kcal/mol): -1657.6095766391
Atomization enthalpy at 298.15 K (kcal/mol): -1665.906500637
Atomization free energy at 298.15 K (kcal/mol): -1545.4737183391