Molecule SMILES: N=C1OC2C3N=CN1C23
Rotational constants A, B, C (GHz): 3.45511, 2.01182, 1.62603
Dipole moment mu (Debye): 2.6714
Isotropic polarizability alpha (Bohr^3): 64.86
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 808.1835
Zero-point vibrational energy (Hartree): 0.104031
Internal energy at 0 K (Hartree): -432.839955
Internal energy at 298.15 K (Hartree): -432.834111
Enthalpy at 298.15 K (Hartree): -432.833167
Free energy at 298.15 K (Hartree): -432.870112
Heat capacity at 298.15 K (cal/mol K): 23.792
Atomization energy at 0 K (kcal/mol): -1436.097017112
Atomization energy at 298.15 K (kcal/mol): -1444.8727304771
Atomization enthalpy at 298.15 K (kcal/mol): -1452.57665847
Atomization free energy at 298.15 K (kcal/mol): -1338.268991521