Molecule SMILES: COC1C(N)C1(N)C#N
Rotational constants A, B, C (GHz): 2.12838, 1.33363, 1.05627
Dipole moment mu (Debye): 5.6123
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1214.1658
Zero-point vibrational energy (Hartree): 0.146659
Internal energy at 0 K (Hartree): -435.23225
Internal energy at 298.15 K (Hartree): -435.22217
Enthalpy at 298.15 K (Hartree): -435.221225
Free energy at 298.15 K (Hartree): -435.267129
Heat capacity at 298.15 K (cal/mol K): 36.049
Atomization energy at 0 K (kcal/mol): -1681.5804204391
Atomization energy at 298.15 K (kcal/mol): -1691.2522166561
Atomization enthalpy at 298.15 K (kcal/mol): -1701.32750116
Atomization free energy at 298.15 K (kcal/mol): -1559.973568802