Molecule SMILES: N=C1ON=NN1CC#N
Rotational constants A, B, C (GHz): 3.14615, 1.28299, 1.0329
Dipole moment mu (Debye): 3.1145
Isotropic polarizability alpha (Bohr^3): 61.89
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0631
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1085.2973
Zero-point vibrational energy (Hartree): 0.077314
Internal energy at 0 K (Hartree): -464.938468
Internal energy at 298.15 K (Hartree): -464.930807
Enthalpy at 298.15 K (Hartree): -464.929862
Free energy at 298.15 K (Hartree): -464.972157
Heat capacity at 298.15 K (cal/mol K): 26.529
Atomization energy at 0 K (kcal/mol): -1200.706468541
Atomization energy at 298.15 K (kcal/mol): -1206.563637547
Atomization enthalpy at 298.15 K (kcal/mol): -1213.080946021
Atomization free energy at 298.15 K (kcal/mol): -1117.849552672