Molecule SMILES: CNC1(CC#N)CC1O
Rotational constants A, B, C (GHz): 2.67251, 1.17116, 0.94612
Dipole moment mu (Debye): 1.8247
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1267.5778
Zero-point vibrational energy (Hartree): 0.158381
Internal energy at 0 K (Hartree): -419.191735
Internal energy at 298.15 K (Hartree): -419.182116
Enthalpy at 298.15 K (Hartree): -419.181171
Free energy at 298.15 K (Hartree): -419.226471
Heat capacity at 298.15 K (cal/mol K): 35.364
Atomization energy at 0 K (kcal/mol): -1804.761064648
Atomization energy at 298.15 K (kcal/mol): -1815.611322767
Atomization enthalpy at 298.15 K (kcal/mol): -1826.279603276
Atomization free energy at 298.15 K (kcal/mol): -1676.687105257