Molecule SMILES: COC1(CNC1C)C#N
Rotational constants A, B, C (GHz): 2.07051, 1.40083, 1.25702
Dipole moment mu (Debye): 2.5191
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1156.709
Zero-point vibrational energy (Hartree): 0.157977
Internal energy at 0 K (Hartree): -419.184929
Internal energy at 298.15 K (Hartree): -419.175288
Enthalpy at 298.15 K (Hartree): -419.174344
Free energy at 298.15 K (Hartree): -419.219329
Heat capacity at 298.15 K (cal/mol K): 34.764
Atomization energy at 0 K (kcal/mol): -1800.4902383941
Atomization energy at 298.15 K (kcal/mol): -1811.3266913151
Atomization enthalpy at 298.15 K (kcal/mol): -1821.995599333
Atomization free energy at 298.15 K (kcal/mol): -1672.2054359791