Molecule SMILES: O=C1CCC2C(C#N)N12
Rotational constants A, B, C (GHz): 2.28232, 1.73997, 1.49587
Dipole moment mu (Debye): 4.7468
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 944.6088
Zero-point vibrational energy (Hartree): 0.113496
Internal energy at 0 K (Hartree): -416.825262
Internal energy at 298.15 K (Hartree): -416.817678
Enthalpy at 298.15 K (Hartree): -416.816734
Free energy at 298.15 K (Hartree): -416.858175
Heat capacity at 298.15 K (cal/mol K): 27.794
Atomization energy at 0 K (kcal/mol): -1575.4811987191
Atomization energy at 298.15 K (kcal/mol): -1584.054226677
Atomization enthalpy at 298.15 K (kcal/mol): -1592.351150675
Atomization free energy at 298.15 K (kcal/mol): -1473.005213965