Molecule SMILES: OCC1CCC(N1)C#N
Rotational constants A, B, C (GHz): 3.55062, 0.98205, 0.87008
Dipole moment mu (Debye): 4.6212
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1343.6991
Zero-point vibrational energy (Hartree): 0.161092
Internal energy at 0 K (Hartree): -419.217205
Internal energy at 298.15 K (Hartree): -419.208324
Enthalpy at 298.15 K (Hartree): -419.20738
Free energy at 298.15 K (Hartree): -419.25145
Heat capacity at 298.15 K (cal/mol K): 32.84
Atomization energy at 0 K (kcal/mol): -1820.743718878
Atomization energy at 298.15 K (kcal/mol): -1832.0570786391
Atomization enthalpy at 298.15 K (kcal/mol): -1842.725986657
Atomization free energy at 298.15 K (kcal/mol): -1692.3616525681