Molecule SMILES: CCC(C)CN=COC
Rotational constants A, B, C (GHz): 5.44628, 0.54279, 0.51935
Dipole moment mu (Debye): 2.7259
Isotropic polarizability alpha (Bohr^3): 91.88
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 2225.7832
Zero-point vibrational energy (Hartree): 0.214377
Internal energy at 0 K (Hartree): -405.551997
Internal energy at 298.15 K (Hartree): -405.540289
Enthalpy at 298.15 K (Hartree): -405.539344
Free energy at 298.15 K (Hartree): -405.590376
Heat capacity at 298.15 K (cal/mol K): 40.45
Atomization energy at 0 K (kcal/mol): -2178.747643522
Atomization energy at 298.15 K (kcal/mol): -2192.730426569
Atomization enthalpy at 298.15 K (kcal/mol): -2206.363687103
Atomization free energy at 298.15 K (kcal/mol): -2019.8404019071