Molecule SMILES: C1C=CN2C1=NCC2=O
Rotational constants A, B, C (GHz): 3.21965, 1.7282, 1.14039
Dipole moment mu (Debye): 3.0777
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1001.3809
Zero-point vibrational energy (Hartree): 0.115055
Internal energy at 0 K (Hartree): -416.867761
Internal energy at 298.15 K (Hartree): -416.860987
Enthalpy at 298.15 K (Hartree): -416.860043
Free energy at 298.15 K (Hartree): -416.899012
Heat capacity at 298.15 K (cal/mol K): 26.24
Atomization energy at 0 K (kcal/mol): -1602.14970371
Atomization energy at 298.15 K (kcal/mol): -1611.231013958
Atomization enthalpy at 298.15 K (kcal/mol): -1619.527937956
Atomization free energy at 298.15 K (kcal/mol): -1498.630798998