Molecule SMILES: NC1=NNC=C1OC=N
Rotational constants A, B, C (GHz): 3.41331, 1.16558, 0.9112
Dipole moment mu (Debye): 2.5465
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1219.4384
Zero-point vibrational energy (Hartree): 0.114156
Internal energy at 0 K (Hartree): -450.130145
Internal energy at 298.15 K (Hartree): -450.121735
Enthalpy at 298.15 K (Hartree): -450.120791
Free energy at 298.15 K (Hartree): -450.164178
Heat capacity at 298.15 K (cal/mol K): 30.344
Atomization energy at 0 K (kcal/mol): -1469.247062564
Atomization energy at 298.15 K (kcal/mol): -1477.30051307
Atomization enthalpy at 298.15 K (kcal/mol): -1485.597437068
Atomization free energy at 298.15 K (kcal/mol): -1366.857674052