Molecule SMILES: OCC1=NOC(=N)C=N1
Rotational constants A, B, C (GHz): 4.81513, 1.07623, 0.88456
Dipole moment mu (Debye): 1.0306
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.1018
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 1222.7116
Zero-point vibrational energy (Hartree): 0.100188
Internal energy at 0 K (Hartree): -469.968497
Internal energy at 298.15 K (Hartree): -469.960352
Enthalpy at 298.15 K (Hartree): -469.959408
Free energy at 298.15 K (Hartree): -470.002078
Heat capacity at 298.15 K (cal/mol K): 28.822
Atomization energy at 0 K (kcal/mol): -1380.0824262271
Atomization energy at 298.15 K (kcal/mol): -1387.413613874
Atomization enthalpy at 298.15 K (kcal/mol): -1395.117541867
Atomization free energy at 298.15 K (kcal/mol): -1284.14696778