Molecule SMILES: COC1CNC1C#N
Rotational constants A, B, C (GHz): 2.35596, 2.28981, 1.28199
Dipole moment mu (Debye): 4.7594
Isotropic polarizability alpha (Bohr^3): 65.71
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 945.8261
Zero-point vibrational energy (Hartree): 0.130501
Internal energy at 0 K (Hartree): -379.890597
Internal energy at 298.15 K (Hartree): -379.882455
Enthalpy at 298.15 K (Hartree): -379.881511
Free energy at 298.15 K (Hartree): -379.923586
Heat capacity at 298.15 K (cal/mol K): 28.61
Atomization energy at 0 K (kcal/mol): -1519.984930268
Atomization energy at 298.15 K (kcal/mol): -1529.095733439
Atomization enthalpy at 298.15 K (kcal/mol): -1537.986280951
Atomization free energy at 298.15 K (kcal/mol): -1413.3127928311