Molecule SMILES: CNC1(COC1)CC#N
Rotational constants A, B, C (GHz): 2.15064, 1.39244, 1.02272
Dipole moment mu (Debye): 2.8683
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1214.5296
Zero-point vibrational energy (Hartree): 0.158858
Internal energy at 0 K (Hartree): -419.184101
Internal energy at 298.15 K (Hartree): -419.174684
Enthalpy at 298.15 K (Hartree): -419.17374
Free energy at 298.15 K (Hartree): -419.218952
Heat capacity at 298.15 K (cal/mol K): 33.708
Atomization energy at 0 K (kcal/mol): -1799.970660942
Atomization energy at 298.15 K (kcal/mol): -1810.947675879
Atomization enthalpy at 298.15 K (kcal/mol): -1821.616583897
Atomization free energy at 298.15 K (kcal/mol): -1671.968865086