Molecule SMILES: NC1=C(NN=C1)OC=N
Rotational constants A, B, C (GHz): 3.29474, 1.1923, 0.91488
Dipole moment mu (Debye): 1.6601
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1214.9503
Zero-point vibrational energy (Hartree): 0.113956
Internal energy at 0 K (Hartree): -450.123679
Internal energy at 298.15 K (Hartree): -450.1151
Enthalpy at 298.15 K (Hartree): -450.114156
Free energy at 298.15 K (Hartree): -450.158139
Heat capacity at 298.15 K (cal/mol K): 30.334
Atomization energy at 0 K (kcal/mol): -1465.18958937
Atomization energy at 298.15 K (kcal/mol): -1473.136990855
Atomization enthalpy at 298.15 K (kcal/mol): -1481.433914853
Atomization free energy at 298.15 K (kcal/mol): -1363.068147201