Molecule SMILES: O=C1N=NOC=C1C#N
Rotational constants A, B, C (GHz): 3.21586, 1.6572, 1.09363
Dipole moment mu (Debye): 4.5888
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.1613
HOMO-LUMO gap (Hartree): 0.1126
Electronic spatial extent r2 (Bohr^2): 953.7054
Zero-point vibrational energy (Hartree): 0.053342
Internal energy at 0 K (Hartree): -430.395031
Internal energy at 298.15 K (Hartree): -430.38787
Enthalpy at 298.15 K (Hartree): -430.386926
Free energy at 298.15 K (Hartree): -430.426937
Heat capacity at 298.15 K (cal/mol K): 25.397
Atomization energy at 0 K (kcal/mol): -1157.588442624
Atomization energy at 298.15 K (kcal/mol): -1161.9835156601
Atomization enthalpy at 298.15 K (kcal/mol): -1167.3154596331
Atomization free energy at 298.15 K (kcal/mol): -1087.599853818