Molecule SMILES: COC1CN(C)C1C#N
Rotational constants A, B, C (GHz): 2.04848, 1.44791, 0.92085
Dipole moment mu (Debye): 5.3159
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1301.0543
Zero-point vibrational energy (Hartree): 0.157684
Internal energy at 0 K (Hartree): -419.177194
Internal energy at 298.15 K (Hartree): -419.167559
Enthalpy at 298.15 K (Hartree): -419.166615
Free energy at 298.15 K (Hartree): -419.212028
Heat capacity at 298.15 K (cal/mol K): 33.999
Atomization energy at 0 K (kcal/mol): -1795.636456279
Atomization energy at 298.15 K (kcal/mol): -1806.4766742541
Atomization enthalpy at 298.15 K (kcal/mol): -1817.145582272
Atomization free energy at 298.15 K (kcal/mol): -1667.62399277