Molecule SMILES: CC1NCCOC1C#N
Rotational constants A, B, C (GHz): 2.04992, 1.73286, 1.21629
Dipole moment mu (Debye): 4.4048
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1098.0509
Zero-point vibrational energy (Hartree): 0.16104
Internal energy at 0 K (Hartree): -419.216409
Internal energy at 298.15 K (Hartree): -419.207925
Enthalpy at 298.15 K (Hartree): -419.206981
Free energy at 298.15 K (Hartree): -419.249281
Heat capacity at 298.15 K (cal/mol K): 32.279
Atomization energy at 0 K (kcal/mol): -1820.244221714
Atomization energy at 298.15 K (kcal/mol): -1831.806702548
Atomization enthalpy at 298.15 K (kcal/mol): -1842.475610566
Atomization free energy at 298.15 K (kcal/mol): -1691.000585547