Molecule SMILES: C(C(=O)N)C(=O)NC=N
Rotational constants A, B, C (GHz): 4.29143, 0.76305, 0.68246
Dipole moment mu (Debye): 2.3972
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1583.9164
Zero-point vibrational energy (Hartree): 0.124656
Internal energy at 0 K (Hartree): -471.279895
Internal energy at 298.15 K (Hartree): -471.270693
Enthalpy at 298.15 K (Hartree): -471.269749
Free energy at 298.15 K (Hartree): -471.315202
Heat capacity at 298.15 K (cal/mol K): 32.607
Atomization energy at 0 K (kcal/mol): -1575.1448538951
Atomization energy at 298.15 K (kcal/mol): -1583.589870017
Atomization enthalpy at 298.15 K (kcal/mol): -1592.47979002
Atomization free energy at 298.15 K (kcal/mol): -1466.92151421