Molecule SMILES: O=C1CC2C(CC#N)N12
Rotational constants A, B, C (GHz): 3.08154, 1.21788, 1.02423
Dipole moment mu (Debye): 6.4045
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1145.6818
Zero-point vibrational energy (Hartree): 0.112462
Internal energy at 0 K (Hartree): -416.794668
Internal energy at 298.15 K (Hartree): -416.786813
Enthalpy at 298.15 K (Hartree): -416.785869
Free energy at 298.15 K (Hartree): -416.827958
Heat capacity at 298.15 K (cal/mol K): 28.698
Atomization energy at 0 K (kcal/mol): -1556.2831883731
Atomization energy at 298.15 K (kcal/mol): -1564.6861613921
Atomization enthalpy at 298.15 K (kcal/mol): -1572.98308539
Atomization free energy at 298.15 K (kcal/mol): -1454.0437745121