Molecule SMILES: N=CN1C(=N)NCC1=O
Rotational constants A, B, C (GHz): 2.32553, 1.84393, 1.03803
Dipole moment mu (Debye): 3.4571
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1076.1326
Zero-point vibrational energy (Hartree): 0.114489
Internal energy at 0 K (Hartree): -450.173005
Internal energy at 298.15 K (Hartree): -450.165054
Enthalpy at 298.15 K (Hartree): -450.16411
Free energy at 298.15 K (Hartree): -450.205854
Heat capacity at 298.15 K (cal/mol K): 29.113
Atomization energy at 0 K (kcal/mol): -1496.142098304
Atomization energy at 298.15 K (kcal/mol): -1504.483575441
Atomization enthalpy at 298.15 K (kcal/mol): -1512.780499439
Atomization free energy at 298.15 K (kcal/mol): -1393.009739136