Molecule SMILES: CN1CCN=C(C1=O)N
Rotational constants A, B, C (GHz): 2.32796, 1.78846, 1.05448
Dipole moment mu (Debye): 2.0191
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1123.7208
Zero-point vibrational energy (Hartree): 0.14988
Internal energy at 0 K (Hartree): -435.320547
Internal energy at 298.15 K (Hartree): -435.311919
Enthalpy at 298.15 K (Hartree): -435.310975
Free energy at 298.15 K (Hartree): -435.353635
Heat capacity at 298.15 K (cal/mol K): 32.355
Atomization energy at 0 K (kcal/mol): -1736.987582612
Atomization energy at 298.15 K (kcal/mol): -1747.570521897
Atomization enthalpy at 298.15 K (kcal/mol): -1757.64643391
Atomization free energy at 298.15 K (kcal/mol): -1614.256862356