Molecule SMILES: CN1C=NCC(O)C1=O
Rotational constants A, B, C (GHz): 2.35277, 1.79063, 1.05654
Dipole moment mu (Debye): 2.9741
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1097.1893
Zero-point vibrational energy (Hartree): 0.136915
Internal energy at 0 K (Hartree): -455.189109
Internal energy at 298.15 K (Hartree): -455.180585
Enthalpy at 298.15 K (Hartree): -455.179641
Free energy at 298.15 K (Hartree): -455.222763
Heat capacity at 298.15 K (cal/mol K): 30.991
Atomization energy at 0 K (kcal/mol): -1666.779993165
Atomization energy at 298.15 K (kcal/mol): -1676.539640642
Atomization enthalpy at 298.15 K (kcal/mol): -1686.02255665
Atomization free energy at 298.15 K (kcal/mol): -1551.142007136