Molecule SMILES: c1coc2c1NC=NC2
Rotational constants A, B, C (GHz): 3.77141, 1.6324, 1.14951
Dipole moment mu (Debye): 3.0174
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.1913
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 987.9769
Zero-point vibrational energy (Hartree): 0.116349
Internal energy at 0 K (Hartree): -416.841369
Internal energy at 298.15 K (Hartree): -416.834652
Enthalpy at 298.15 K (Hartree): -416.833708
Free energy at 298.15 K (Hartree): -416.87255
Heat capacity at 298.15 K (cal/mol K): 26.245
Atomization energy at 0 K (kcal/mol): -1585.588486182
Atomization energy at 298.15 K (kcal/mol): -1594.705564443
Atomization enthalpy at 298.15 K (kcal/mol): -1603.002488441
Atomization free energy at 298.15 K (kcal/mol): -1482.02565584