Molecule SMILES: OCC(NC1CC1)C#N
Rotational constants A, B, C (GHz): 2.88589, 1.01399, 0.8454
Dipole moment mu (Debye): 3.3809
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1389.6853
Zero-point vibrational energy (Hartree): 0.158824
Internal energy at 0 K (Hartree): -419.181832
Internal energy at 298.15 K (Hartree): -419.172205
Enthalpy at 298.15 K (Hartree): -419.171261
Free energy at 298.15 K (Hartree): -419.217357
Heat capacity at 298.15 K (cal/mol K): 34.783
Atomization energy at 0 K (kcal/mol): -1798.546843021
Atomization energy at 298.15 K (kcal/mol): -1809.3920810681
Atomization enthalpy at 298.15 K (kcal/mol): -1820.060989086
Atomization free energy at 298.15 K (kcal/mol): -1670.967988231