Molecule SMILES: COC1C2CNC12C#N
Rotational constants A, B, C (GHz): 2.33978, 1.4801, 1.13492
Dipole moment mu (Debye): 2.8752
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1119.4622
Zero-point vibrational energy (Hartree): 0.1361
Internal energy at 0 K (Hartree): -417.953787
Internal energy at 298.15 K (Hartree): -417.945263
Enthalpy at 298.15 K (Hartree): -417.944319
Free energy at 298.15 K (Hartree): -417.987218
Heat capacity at 298.15 K (cal/mol K): 31.083
Atomization energy at 0 K (kcal/mol): -1655.78917303
Atomization energy at 298.15 K (kcal/mol): -1665.549448016
Atomization enthalpy at 298.15 K (kcal/mol): -1675.032364024
Atomization free energy at 298.15 K (kcal/mol): -1540.2672761661