Molecule SMILES: COC1C(N)C1(C)C#N
Rotational constants A, B, C (GHz): 2.09416, 1.3107, 1.05304
Dipole moment mu (Debye): 4.2282
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1241.1231
Zero-point vibrational energy (Hartree): 0.157294
Internal energy at 0 K (Hartree): -419.189575
Internal energy at 298.15 K (Hartree): -419.179104
Enthalpy at 298.15 K (Hartree): -419.17816
Free energy at 298.15 K (Hartree): -419.225065
Heat capacity at 298.15 K (cal/mol K): 36.755
Atomization energy at 0 K (kcal/mol): -1803.405645208
Atomization energy at 298.15 K (kcal/mol): -1813.721265659
Atomization enthalpy at 298.15 K (kcal/mol): -1824.390173677
Atomization free energy at 298.15 K (kcal/mol): -1675.804827603