Molecule SMILES: COC1CN(C1)CC#N
Rotational constants A, B, C (GHz): 5.24482, 0.74082, 0.69727
Dipole moment mu (Debye): 5.2781
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1617.9742
Zero-point vibrational energy (Hartree): 0.158079
Internal energy at 0 K (Hartree): -419.174619
Internal energy at 298.15 K (Hartree): -419.165174
Enthalpy at 298.15 K (Hartree): -419.16423
Free energy at 298.15 K (Hartree): -419.209856
Heat capacity at 298.15 K (cal/mol K): 33.213
Atomization energy at 0 K (kcal/mol): -1794.020620604
Atomization energy at 298.15 K (kcal/mol): -1804.9800652891
Atomization enthalpy at 298.15 K (kcal/mol): -1815.648973307
Atomization free energy at 298.15 K (kcal/mol): -1666.261043222