Molecule SMILES: N=C1NC=NC1CC=O
Rotational constants A, B, C (GHz): 3.29068, 1.07605, 0.85804
Dipole moment mu (Debye): 5.4278
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1286.7425
Zero-point vibrational energy (Hartree): 0.124381
Internal energy at 0 K (Hartree): -434.095858
Internal energy at 298.15 K (Hartree): -434.087407
Enthalpy at 298.15 K (Hartree): -434.086463
Free energy at 298.15 K (Hartree): -434.130059
Heat capacity at 298.15 K (cal/mol K): 30.038
Atomization energy at 0 K (kcal/mol): -1596.335832825
Atomization energy at 298.15 K (kcal/mol): -1605.252735715
Atomization enthalpy at 298.15 K (kcal/mol): -1614.142655718
Atomization free energy at 298.15 K (kcal/mol): -1487.674491858