Molecule SMILES: N=COCC1=NNC=C1
Rotational constants A, B, C (GHz): 6.17151, 0.76186, 0.70152
Dipole moment mu (Debye): 3.5855
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1543.9076
Zero-point vibrational energy (Hartree): 0.125844
Internal energy at 0 K (Hartree): -434.07773
Internal energy at 298.15 K (Hartree): -434.069304
Enthalpy at 298.15 K (Hartree): -434.068359
Free energy at 298.15 K (Hartree): -434.113282
Heat capacity at 298.15 K (cal/mol K): 29.179
Atomization energy at 0 K (kcal/mol): -1584.960349673
Atomization energy at 298.15 K (kcal/mol): -1593.892940288
Atomization enthalpy at 298.15 K (kcal/mol): -1602.782232782
Atomization free energy at 298.15 K (kcal/mol): -1477.146773365