Molecule SMILES: COC1CNC1CC#N
Rotational constants A, B, C (GHz): 3.4724, 0.9316, 0.78392
Dipole moment mu (Debye): 5.4684
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1454.5617
Zero-point vibrational energy (Hartree): 0.158966
Internal energy at 0 K (Hartree): -419.185635
Internal energy at 298.15 K (Hartree): -419.176173
Enthalpy at 298.15 K (Hartree): -419.175229
Free energy at 298.15 K (Hartree): -419.220856
Heat capacity at 298.15 K (cal/mol K): 33.383
Atomization energy at 0 K (kcal/mol): -1800.933259748
Atomization energy at 298.15 K (kcal/mol): -1811.88203678
Atomization enthalpy at 298.15 K (kcal/mol): -1822.550944798
Atomization free energy at 298.15 K (kcal/mol): -1673.1636422221