Molecule SMILES: OCCC1CCC1C#N
Rotational constants A, B, C (GHz): 2.31053, 1.01809, 0.77112
Dipole moment mu (Debye): 5.3251
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1488.2435
Zero-point vibrational energy (Hartree): 0.170914
Internal energy at 0 K (Hartree): -403.148908
Internal energy at 298.15 K (Hartree): -403.139325
Enthalpy at 298.15 K (Hartree): -403.138381
Free energy at 298.15 K (Hartree): -403.184113
Heat capacity at 298.15 K (cal/mol K): 34.468
Atomization energy at 0 K (kcal/mol): -1926.4909080491
Atomization energy at 298.15 K (kcal/mol): -1938.252936745
Atomization enthalpy at 298.15 K (kcal/mol): -1949.514840768
Atomization free energy at 298.15 K (kcal/mol): -1792.3338764121