Molecule SMILES: NC1=C(NC=N1)OC=N
Rotational constants A, B, C (GHz): 3.34459, 1.18184, 0.91379
Dipole moment mu (Debye): 1.6756
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1217.8996
Zero-point vibrational energy (Hartree): 0.114001
Internal energy at 0 K (Hartree): -450.146798
Internal energy at 298.15 K (Hartree): -450.138338
Enthalpy at 298.15 K (Hartree): -450.137394
Free energy at 298.15 K (Hartree): -450.180791
Heat capacity at 298.15 K (cal/mol K): 30.329
Atomization energy at 0 K (kcal/mol): -1479.696969941
Atomization energy at 298.15 K (kcal/mol): -1487.719044997
Atomization enthalpy at 298.15 K (kcal/mol): -1496.015968995
Atomization free energy at 298.15 K (kcal/mol): -1377.282481069