Molecule SMILES: C1C(=NCC=O)NC=N1
Rotational constants A, B, C (GHz): 6.87468, 0.71179, 0.6502
Dipole moment mu (Debye): 3.0528
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1611.6426
Zero-point vibrational energy (Hartree): 0.123316
Internal energy at 0 K (Hartree): -434.089551
Internal energy at 298.15 K (Hartree): -434.080733
Enthalpy at 298.15 K (Hartree): -434.079789
Free energy at 298.15 K (Hartree): -434.125675
Heat capacity at 298.15 K (cal/mol K): 30.237
Atomization energy at 0 K (kcal/mol): -1592.378133562
Atomization energy at 298.15 K (kcal/mol): -1601.064740649
Atomization enthalpy at 298.15 K (kcal/mol): -1609.954660652
Atomization free energy at 298.15 K (kcal/mol): -1484.9234924021