Molecule SMILES: C1CN(C=N1)C(=O)C=O
Rotational constants A, B, C (GHz): 3.08438, 1.33577, 0.94299
Dipole moment mu (Debye): 1.2978
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0923
HOMO-LUMO gap (Hartree): 0.1609
Electronic spatial extent r2 (Bohr^2): 1165.0954
Zero-point vibrational energy (Hartree): 0.113169
Internal energy at 0 K (Hartree): -453.987085
Internal energy at 298.15 K (Hartree): -453.978959
Enthalpy at 298.15 K (Hartree): -453.978015
Free energy at 298.15 K (Hartree): -454.020758
Heat capacity at 298.15 K (cal/mol K): 28.212
Atomization energy at 0 K (kcal/mol): -1540.350734863
Atomization energy at 298.15 K (kcal/mol): -1548.583025434
Atomization enthalpy at 298.15 K (kcal/mol): -1556.879949432
Atomization free energy at 298.15 K (kcal/mol): -1438.0956332771