Molecule SMILES: C1C2CN1C1=C2N=NO1
Rotational constants A, B, C (GHz): 2.97142, 1.57902, 1.21006
Dipole moment mu (Debye): 4.4791
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.165
Electronic spatial extent r2 (Bohr^2): 987.0023
Zero-point vibrational energy (Hartree): 0.102202
Internal energy at 0 K (Hartree): -432.810029
Internal energy at 298.15 K (Hartree): -432.80315
Enthalpy at 298.15 K (Hartree): -432.802206
Free energy at 298.15 K (Hartree): -432.841759
Heat capacity at 298.15 K (cal/mol K): 26.069
Atomization energy at 0 K (kcal/mol): -1417.318182778
Atomization energy at 298.15 K (kcal/mol): -1425.4444243281
Atomization enthalpy at 298.15 K (kcal/mol): -1433.148352321
Atomization free energy at 298.15 K (kcal/mol): -1320.4772288441