Molecule SMILES: C1COCCN1CC#N
Rotational constants A, B, C (GHz): 3.90023, 0.97831, 0.83365
Dipole moment mu (Debye): 3.2397
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1356.2519
Zero-point vibrational energy (Hartree): 0.161225
Internal energy at 0 K (Hartree): -419.208186
Internal energy at 298.15 K (Hartree): -419.199896
Enthalpy at 298.15 K (Hartree): -419.198952
Free energy at 298.15 K (Hartree): -419.241456
Heat capacity at 298.15 K (cal/mol K): 31.077
Atomization energy at 0 K (kcal/mol): -1815.084215207
Atomization energy at 298.15 K (kcal/mol): -1826.7684327871
Atomization enthalpy at 298.15 K (kcal/mol): -1837.437340805
Atomization free energy at 298.15 K (kcal/mol): -1686.090327622