Molecule SMILES: OC1CC2C(C#N)N2C1
Rotational constants A, B, C (GHz): 2.24871, 1.86178, 1.38291
Dipole moment mu (Debye): 3.6638
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 976.1641
Zero-point vibrational energy (Hartree): 0.137048
Internal energy at 0 K (Hartree): -417.99226
Internal energy at 298.15 K (Hartree): -417.984167
Enthalpy at 298.15 K (Hartree): -417.983223
Free energy at 298.15 K (Hartree): -418.025257
Heat capacity at 298.15 K (cal/mol K): 30.245
Atomization energy at 0 K (kcal/mol): -1679.9313267871
Atomization energy at 298.15 K (kcal/mol): -1689.9620581521
Atomization enthalpy at 298.15 K (kcal/mol): -1699.44497416
Atomization free energy at 298.15 K (kcal/mol): -1564.1370910171