Molecule SMILES: COC1(CNC1)C#N
Rotational constants A, B, C (GHz): 2.71752, 1.97218, 1.43361
Dipole moment mu (Debye): 2.3922
Isotropic polarizability alpha (Bohr^3): 65.25
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 912.0184
Zero-point vibrational energy (Hartree): 0.130158
Internal energy at 0 K (Hartree): -379.889484
Internal energy at 298.15 K (Hartree): -379.881316
Enthalpy at 298.15 K (Hartree): -379.880372
Free energy at 298.15 K (Hartree): -379.922175
Heat capacity at 298.15 K (cal/mol K): 29.052
Atomization energy at 0 K (kcal/mol): -1519.286512751
Atomization energy at 298.15 K (kcal/mol): -1528.381000688
Atomization enthalpy at 298.15 K (kcal/mol): -1537.2715482
Atomization free energy at 298.15 K (kcal/mol): -1412.427377632