Molecule SMILES: C1OC2=NCC3OC3C12
Rotational constants A, B, C (GHz): 3.09963, 1.82357, 1.34144
Dipole moment mu (Debye): 4.0916
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 932.6182
Zero-point vibrational energy (Hartree): 0.12673
Internal energy at 0 K (Hartree): -437.857781
Internal energy at 298.15 K (Hartree): -437.851192
Enthalpy at 298.15 K (Hartree): -437.850247
Free energy at 298.15 K (Hartree): -437.888693
Heat capacity at 298.15 K (cal/mol K): 26.112
Atomization energy at 0 K (kcal/mol): -1607.815482471
Atomization energy at 298.15 K (kcal/mol): -1617.901434628
Atomization enthalpy at 298.15 K (kcal/mol): -1626.790727122
Atomization free energy at 298.15 K (kcal/mol): -1497.450454569