Molecule SMILES: N=COCC1=CNC=N1
Rotational constants A, B, C (GHz): 6.40014, 0.77084, 0.69096
Dipole moment mu (Debye): 2.0767
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1544.8654
Zero-point vibrational energy (Hartree): 0.12571
Internal energy at 0 K (Hartree): -434.095943
Internal energy at 298.15 K (Hartree): -434.087435
Enthalpy at 298.15 K (Hartree): -434.086491
Free energy at 298.15 K (Hartree): -434.131916
Heat capacity at 298.15 K (cal/mol K): 29.286
Atomization energy at 0 K (kcal/mol): -1596.38917109
Atomization energy at 298.15 K (kcal/mol): -1605.2703059671
Atomization enthalpy at 298.15 K (kcal/mol): -1614.16022597
Atomization free energy at 298.15 K (kcal/mol): -1488.839776071