Molecule SMILES: CN(C)C1(COC1)C#N
Rotational constants A, B, C (GHz): 2.07435, 1.49955, 1.24269
Dipole moment mu (Debye): 3.1222
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1129.0702
Zero-point vibrational energy (Hartree): 0.15813
Internal energy at 0 K (Hartree): -419.176101
Internal energy at 298.15 K (Hartree): -419.166626
Enthalpy at 298.15 K (Hartree): -419.165682
Free energy at 298.15 K (Hartree): -419.210405
Heat capacity at 298.15 K (cal/mol K): 34.131
Atomization energy at 0 K (kcal/mol): -1794.9505889421
Atomization energy at 298.15 K (kcal/mol): -1805.8912083571
Atomization enthalpy at 298.15 K (kcal/mol): -1816.560116375
Atomization free energy at 298.15 K (kcal/mol): -1666.605545663