Molecule SMILES: N=C1OC=CC(=N)N=C1
Rotational constants A, B, C (GHz): 3.51044, 1.3909, 0.99619
Dipole moment mu (Debye): 2.3198
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0894
HOMO-LUMO gap (Hartree): 0.1653
Electronic spatial extent r2 (Bohr^2): 1100.3728
Zero-point vibrational energy (Hartree): 0.102954
Internal energy at 0 K (Hartree): -432.869389
Internal energy at 298.15 K (Hartree): -432.862057
Enthalpy at 298.15 K (Hartree): -432.861112
Free energy at 298.15 K (Hartree): -432.902395
Heat capacity at 298.15 K (cal/mol K): 27.022
Atomization energy at 0 K (kcal/mol): -1454.5671170181
Atomization energy at 298.15 K (kcal/mol): -1462.409096991
Atomization enthalpy at 298.15 K (kcal/mol): -1470.112397475
Atomization free energy at 298.15 K (kcal/mol): -1358.5268645681