Molecule SMILES: NCC1(CCCO1)C#N
Rotational constants A, B, C (GHz): 2.25226, 1.4486, 1.19275
Dipole moment mu (Debye): 4.9897
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1143.5345
Zero-point vibrational energy (Hartree): 0.160566
Internal energy at 0 K (Hartree): -419.218849
Internal energy at 298.15 K (Hartree): -419.209773
Enthalpy at 298.15 K (Hartree): -419.208829
Free energy at 298.15 K (Hartree): -419.253294
Heat capacity at 298.15 K (cal/mol K): 33.263
Atomization energy at 0 K (kcal/mol): -1821.775343674
Atomization energy at 298.15 K (kcal/mol): -1832.96633918
Atomization enthalpy at 298.15 K (kcal/mol): -1843.635247198
Atomization free energy at 298.15 K (kcal/mol): -1693.518779164