Molecule SMILES: N#CCCC1OC1C#N
Rotational constants A, B, C (GHz): 3.37989, 0.79888, 0.68679
Dipole moment mu (Debye): 5.4125
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.3159
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1539.8736
Zero-point vibrational energy (Hartree): 0.111795
Internal energy at 0 K (Hartree): -416.808902
Internal energy at 298.15 K (Hartree): -416.80009
Enthalpy at 298.15 K (Hartree): -416.799145
Free energy at 298.15 K (Hartree): -416.843828
Heat capacity at 298.15 K (cal/mol K): 30.365
Atomization energy at 0 K (kcal/mol): -1565.215151479
Atomization energy at 298.15 K (kcal/mol): -1573.0175983851
Atomization enthalpy at 298.15 K (kcal/mol): -1581.313894874
Atomization free energy at 298.15 K (kcal/mol): -1464.002342342