Molecule SMILES: CC1=NCC(=O)N1C=N
Rotational constants A, B, C (GHz): 2.2878, 1.79869, 1.01974
Dipole moment mu (Debye): 4.1439
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1116.5525
Zero-point vibrational energy (Hartree): 0.124538
Internal energy at 0 K (Hartree): -434.118582
Internal energy at 298.15 K (Hartree): -434.110212
Enthalpy at 298.15 K (Hartree): -434.109268
Free energy at 298.15 K (Hartree): -434.151981
Heat capacity at 298.15 K (cal/mol K): 30.271
Atomization energy at 0 K (kcal/mol): -1610.595347341
Atomization energy at 298.15 K (kcal/mol): -1619.56307846
Atomization enthalpy at 298.15 K (kcal/mol): -1628.452998463
Atomization free energy at 298.15 K (kcal/mol): -1501.430744156