Molecule SMILES: O=C1N=NON=C1C#N
Rotational constants A, B, C (GHz): 2.30075, 0.85927, 0.81461
Dipole moment mu (Debye): 2.7369
Isotropic polarizability alpha (Bohr^3): 60.64
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.122
HOMO-LUMO gap (Hartree): 0.1451
Electronic spatial extent r2 (Bohr^2): 1391.0653
Zero-point vibrational energy (Hartree): 0.034898
Internal energy at 0 K (Hartree): -483.643747
Internal energy at 298.15 K (Hartree): -483.63305
Enthalpy at 298.15 K (Hartree): -483.632106
Free energy at 298.15 K (Hartree): -483.684494
Heat capacity at 298.15 K (cal/mol K): 30.516
Atomization energy at 0 K (kcal/mol): -1028.379946961
Atomization energy at 298.15 K (kcal/mol): -1029.666340411
Atomization enthalpy at 298.15 K (kcal/mol): -1034.405288379
Atomization free energy at 298.15 K (kcal/mol): -970.060515519