Molecule SMILES: CCC12OC3=NCC1C23
Rotational constants A, B, C (GHz): 3.48743, 1.35781, 1.27437
Dipole moment mu (Debye): 3.8241
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.1634
Electronic spatial extent r2 (Bohr^2): 1068.623
Zero-point vibrational energy (Hartree): 0.145939
Internal energy at 0 K (Hartree): -401.818093
Internal energy at 298.15 K (Hartree): -401.810152
Enthalpy at 298.15 K (Hartree): -401.809208
Free energy at 298.15 K (Hartree): -401.850484
Heat capacity at 298.15 K (cal/mol K): 30.885
Atomization energy at 0 K (kcal/mol): -1719.244138128
Atomization energy at 298.15 K (kcal/mol): -1730.259431114
Atomization enthalpy at 298.15 K (kcal/mol): -1740.335343127
Atomization free energy at 298.15 K (kcal/mol): -1596.692257937