Molecule SMILES: C1CN(C=N1)C(=O)CO
Rotational constants A, B, C (GHz): 4.18253, 1.00466, 0.82251
Dipole moment mu (Debye): 2.2516
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1342.1888
Zero-point vibrational energy (Hartree): 0.136432
Internal energy at 0 K (Hartree): -455.172009
Internal energy at 298.15 K (Hartree): -455.163094
Enthalpy at 298.15 K (Hartree): -455.16215
Free energy at 298.15 K (Hartree): -455.206556
Heat capacity at 298.15 K (cal/mol K): 30.985
Atomization energy at 0 K (kcal/mol): -1656.0495892651
Atomization energy at 298.15 K (kcal/mol): -1665.563880723
Atomization enthalpy at 298.15 K (kcal/mol): -1675.046796731
Atomization free energy at 298.15 K (kcal/mol): -1540.971968773