Molecule SMILES: CC1=NOC(=N)C(=N)O1
Rotational constants A, B, C (GHz): 3.08982, 1.51291, 1.02209
Dipole moment mu (Debye): 3.8906
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1094.689
Zero-point vibrational energy (Hartree): 0.099743
Internal energy at 0 K (Hartree): -469.981792
Internal energy at 298.15 K (Hartree): -469.973749
Enthalpy at 298.15 K (Hartree): -469.972805
Free energy at 298.15 K (Hartree): -470.015302
Heat capacity at 298.15 K (cal/mol K): 29.01
Atomization energy at 0 K (kcal/mol): -1388.425158382
Atomization energy at 298.15 K (kcal/mol): -1395.820351947
Atomization enthalpy at 298.15 K (kcal/mol): -1403.52427994
Atomization free energy at 298.15 K (kcal/mol): -1292.445146796