Molecule SMILES: CC(=O)N1CCN=C1N
Rotational constants A, B, C (GHz): 2.64307, 1.55453, 0.99965
Dipole moment mu (Debye): 2.6465
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1162.6721
Zero-point vibrational energy (Hartree): 0.14882
Internal energy at 0 K (Hartree): -435.330143
Internal energy at 298.15 K (Hartree): -435.321241
Enthalpy at 298.15 K (Hartree): -435.320297
Free energy at 298.15 K (Hartree): -435.364062
Heat capacity at 298.15 K (cal/mol K): 32.565
Atomization energy at 0 K (kcal/mol): -1743.0091589761
Atomization energy at 298.15 K (kcal/mol): -1753.420160795
Atomization enthalpy at 298.15 K (kcal/mol): -1763.496072808
Atomization free energy at 298.15 K (kcal/mol): -1620.799898699