Molecule SMILES: OC1C(=N)N2CC12C#N
Rotational constants A, B, C (GHz): 2.99404, 1.34069, 1.12408
Dipole moment mu (Debye): 3.755
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1065.5998
Zero-point vibrational energy (Hartree): 0.100686
Internal energy at 0 K (Hartree): -432.822856
Internal energy at 298.15 K (Hartree): -432.814915
Enthalpy at 298.15 K (Hartree): -432.813971
Free energy at 298.15 K (Hartree): -432.855467
Heat capacity at 298.15 K (cal/mol K): 29.27
Atomization energy at 0 K (kcal/mol): -1425.367240721
Atomization energy at 298.15 K (kcal/mol): -1432.827067713
Atomization enthalpy at 298.15 K (kcal/mol): -1440.530995706
Atomization free energy at 298.15 K (kcal/mol): -1329.079122216