Molecule SMILES: CNC(=O)N(C)C=NC
Rotational constants A, B, C (GHz): 4.16148, 0.81723, 0.69227
Dipole moment mu (Debye): 3.0991
Isotropic polarizability alpha (Bohr^3): 84.73
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1656.6327
Zero-point vibrational energy (Hartree): 0.169345
Internal energy at 0 K (Hartree): -436.507637
Internal energy at 298.15 K (Hartree): -436.496601
Enthalpy at 298.15 K (Hartree): -436.495657
Free energy at 298.15 K (Hartree): -436.545012
Heat capacity at 298.15 K (cal/mol K): 37.395
Atomization energy at 0 K (kcal/mol): -1854.045621508
Atomization energy at 298.15 K (kcal/mol): -1864.894624609
Atomization enthalpy at 298.15 K (kcal/mol): -1876.156528632
Atomization free energy at 298.15 K (kcal/mol): -1720.634070563