Molecule SMILES: CN=C1ON=NOC1=N
Rotational constants A, B, C (GHz): 2.72108, 1.60542, 1.01882
Dipole moment mu (Debye): 0.7747
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2803
LUMO energy (Hartree): -0.0689
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1081.5411
Zero-point vibrational energy (Hartree): 0.085915
Internal energy at 0 K (Hartree): -485.957745
Internal energy at 298.15 K (Hartree): -485.949385
Enthalpy at 298.15 K (Hartree): -485.94844
Free energy at 298.15 K (Hartree): -485.992333
Heat capacity at 298.15 K (cal/mol K): 28.594
Atomization energy at 0 K (kcal/mol): -1224.731278115
Atomization energy at 298.15 K (kcal/mol): -1231.038371074
Atomization enthalpy at 298.15 K (kcal/mol): -1238.148675553
Atomization free energy at 298.15 K (kcal/mol): -1135.805095198