Molecule SMILES: CNC1CN=C(N)C1=O
Rotational constants A, B, C (GHz): 3.02615, 1.29148, 0.94314
Dipole moment mu (Debye): 0.6142
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.1679
Electronic spatial extent r2 (Bohr^2): 1235.2239
Zero-point vibrational energy (Hartree): 0.14867
Internal energy at 0 K (Hartree): -435.289221
Internal energy at 298.15 K (Hartree): -435.280212
Enthalpy at 298.15 K (Hartree): -435.279268
Free energy at 298.15 K (Hartree): -435.323244
Heat capacity at 298.15 K (cal/mol K): 33.26
Atomization energy at 0 K (kcal/mol): -1717.330235678
Atomization energy at 298.15 K (kcal/mol): -1727.674094034
Atomization enthalpy at 298.15 K (kcal/mol): -1737.750006047
Atomization free energy at 298.15 K (kcal/mol): -1595.186236337