Molecule SMILES: N=COC1=NOC=N1
Rotational constants A, B, C (GHz): 8.42396, 1.27507, 1.10999
Dipole moment mu (Debye): 2.4168
Isotropic polarizability alpha (Bohr^3): 54.95
HOMO energy (Hartree): -0.2813
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 965.2928
Zero-point vibrational energy (Hartree): 0.07293
Internal energy at 0 K (Hartree): -430.70484
Internal energy at 298.15 K (Hartree): -430.698338
Enthalpy at 298.15 K (Hartree): -430.697394
Free energy at 298.15 K (Hartree): -430.736682
Heat capacity at 298.15 K (cal/mol K): 22.031
Atomization energy at 0 K (kcal/mol): -1118.825956676
Atomization energy at 298.15 K (kcal/mol): -1124.521855869
Atomization enthalpy at 298.15 K (kcal/mol): -1130.447423356
Atomization free energy at 298.15 K (kcal/mol): -1044.297340255