Molecule SMILES: CC1N(C)CC1(O)C#N
Rotational constants A, B, C (GHz): 2.41691, 1.26281, 1.10256
Dipole moment mu (Debye): 2.85
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1210.5064
Zero-point vibrational energy (Hartree): 0.156965
Internal energy at 0 K (Hartree): -419.194137
Internal energy at 298.15 K (Hartree): -419.184352
Enthalpy at 298.15 K (Hartree): -419.183408
Free energy at 298.15 K (Hartree): -419.228448
Heat capacity at 298.15 K (cal/mol K): 35.737
Atomization energy at 0 K (kcal/mol): -1806.2683412661
Atomization energy at 298.15 K (kcal/mol): -1817.014432891
Atomization enthalpy at 298.15 K (kcal/mol): -1827.683340909
Atomization free energy at 298.15 K (kcal/mol): -1677.9276905501