Molecule SMILES: NC1(CC=CC1O)C#N
Rotational constants A, B, C (GHz): 2.29432, 1.53082, 1.25433
Dipole moment mu (Debye): 3.8407
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1061.7042
Zero-point vibrational energy (Hartree): 0.137192
Internal energy at 0 K (Hartree): -418.021102
Internal energy at 298.15 K (Hartree): -418.012644
Enthalpy at 298.15 K (Hartree): -418.011699
Free energy at 298.15 K (Hartree): -418.054215
Heat capacity at 298.15 K (cal/mol K): 32.216
Atomization energy at 0 K (kcal/mol): -1698.029941365
Atomization energy at 298.15 K (kcal/mol): -1707.8316319451
Atomization enthalpy at 298.15 K (kcal/mol): -1717.313920444
Atomization free energy at 298.15 K (kcal/mol): -1582.308496639