Molecule SMILES: OCCNC1CC1C#N
Rotational constants A, B, C (GHz): 2.54386, 0.97497, 0.7765
Dipole moment mu (Debye): 4.0936
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1481.838
Zero-point vibrational energy (Hartree): 0.159039
Internal energy at 0 K (Hartree): -419.188188
Internal energy at 298.15 K (Hartree): -419.178511
Enthalpy at 298.15 K (Hartree): -419.177567
Free energy at 298.15 K (Hartree): -419.223819
Heat capacity at 298.15 K (cal/mol K): 34.568
Atomization energy at 0 K (kcal/mol): -1802.5352902251
Atomization energy at 298.15 K (kcal/mol): -1813.3491528221
Atomization enthalpy at 298.15 K (kcal/mol): -1824.01806084
Atomization free energy at 298.15 K (kcal/mol): -1675.022951389