Molecule SMILES: C1C2OCCOC=NC12
Rotational constants A, B, C (GHz): 2.61136, 1.83831, 1.21314
Dipole moment mu (Debye): 2.2238
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1023.0386
Zero-point vibrational energy (Hartree): 0.148766
Internal energy at 0 K (Hartree): -439.05
Internal energy at 298.15 K (Hartree): -439.042508
Enthalpy at 298.15 K (Hartree): -439.041564
Free energy at 298.15 K (Hartree): -439.081755
Heat capacity at 298.15 K (cal/mol K): 29.534
Atomization energy at 0 K (kcal/mol): -1728.0920150281
Atomization energy at 298.15 K (kcal/mol): -1739.388432046
Atomization enthalpy at 298.15 K (kcal/mol): -1749.464344059
Atomization free energy at 298.15 K (kcal/mol): -1604.885015441