Molecule SMILES: N=C1OC2(CC1C2)C#N
Rotational constants A, B, C (GHz): 3.83113, 1.32016, 1.15632
Dipole moment mu (Debye): 2.9175
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1039.8696
Zero-point vibrational energy (Hartree): 0.114469
Internal energy at 0 K (Hartree): -416.808171
Internal energy at 298.15 K (Hartree): -416.801233
Enthalpy at 298.15 K (Hartree): -416.800289
Free energy at 298.15 K (Hartree): -416.839534
Heat capacity at 298.15 K (cal/mol K): 27.29
Atomization energy at 0 K (kcal/mol): -1564.7564424001
Atomization energy at 298.15 K (kcal/mol): -1573.734841172
Atomization enthalpy at 298.15 K (kcal/mol): -1582.03176517
Atomization free energy at 298.15 K (kcal/mol): -1461.307818696