Molecule SMILES: CNC(=N)C(=O)C1CN1
Rotational constants A, B, C (GHz): 4.25068, 0.91838, 0.79956
Dipole moment mu (Debye): 1.1083
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0656
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 1441.4973
Zero-point vibrational energy (Hartree): 0.147849
Internal energy at 0 K (Hartree): -435.259489
Internal energy at 298.15 K (Hartree): -435.249926
Enthalpy at 298.15 K (Hartree): -435.248982
Free energy at 298.15 K (Hartree): -435.294814
Heat capacity at 298.15 K (cal/mol K): 33.606
Atomization energy at 0 K (kcal/mol): -1698.67313809
Atomization energy at 298.15 K (kcal/mol): -1708.66935646
Atomization enthalpy at 298.15 K (kcal/mol): -1718.745268473
Atomization free energy at 298.15 K (kcal/mol): -1577.346155467