Molecule SMILES: C1C2N1CC1=C2N=NO1
Rotational constants A, B, C (GHz): 2.72461, 1.60868, 1.09162
Dipole moment mu (Debye): 2.8222
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0704
HOMO-LUMO gap (Hartree): 0.1573
Electronic spatial extent r2 (Bohr^2): 1038.509
Zero-point vibrational energy (Hartree): 0.101387
Internal energy at 0 K (Hartree): -432.836803
Internal energy at 298.15 K (Hartree): -432.829533
Enthalpy at 298.15 K (Hartree): -432.828589
Free energy at 298.15 K (Hartree): -432.868927
Heat capacity at 298.15 K (cal/mol K): 27.039
Atomization energy at 0 K (kcal/mol): -1434.119108744
Atomization energy at 298.15 K (kcal/mol): -1441.9999942751
Atomization enthalpy at 298.15 K (kcal/mol): -1449.703922268
Atomization free energy at 298.15 K (kcal/mol): -1337.525393356