Molecule SMILES: C1CN(C=N1)C(=O)N
Rotational constants A, B, C (GHz): 4.70495, 1.60161, 1.22035
Dipole moment mu (Debye): 1.9387
Isotropic polarizability alpha (Bohr^3): 64.28
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 939.5201
Zero-point vibrational energy (Hartree): 0.1214
Internal energy at 0 K (Hartree): -396.033202
Internal energy at 298.15 K (Hartree): -396.025776
Enthalpy at 298.15 K (Hartree): -396.024831
Free energy at 298.15 K (Hartree): -396.065426
Heat capacity at 298.15 K (cal/mol K): 26.707
Atomization energy at 0 K (kcal/mol): -1460.866679869
Atomization energy at 298.15 K (kcal/mol): -1469.537599231
Atomization enthalpy at 298.15 K (kcal/mol): -1477.834523229
Atomization free energy at 298.15 K (kcal/mol): -1360.091872014