Molecule SMILES: OCC1=NC(=N)N=CO1
Rotational constants A, B, C (GHz): 3.04825, 1.37875, 0.95497
Dipole moment mu (Debye): 4.2486
Isotropic polarizability alpha (Bohr^3): 67.8
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1141.062
Zero-point vibrational energy (Hartree): 0.101876
Internal energy at 0 K (Hartree): -470.026639
Internal energy at 298.15 K (Hartree): -470.018917
Enthalpy at 298.15 K (Hartree): -470.017973
Free energy at 298.15 K (Hartree): -470.059618
Heat capacity at 298.15 K (cal/mol K): 27.758
Atomization energy at 0 K (kcal/mol): -1416.567054505
Atomization energy at 298.15 K (kcal/mol): -1424.163678459
Atomization enthalpy at 298.15 K (kcal/mol): -1431.867606452
Atomization free energy at 298.15 K (kcal/mol): -1320.25383564