Molecule SMILES: OC(C#CC#N)C1CN1
Rotational constants A, B, C (GHz): 4.34148, 0.70848, 0.65401
Dipole moment mu (Debye): 2.6509
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0611
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1634.6199
Zero-point vibrational energy (Hartree): 0.112338
Internal energy at 0 K (Hartree): -416.752783
Internal energy at 298.15 K (Hartree): -416.743875
Enthalpy at 298.15 K (Hartree): -416.742931
Free energy at 298.15 K (Hartree): -416.787374
Heat capacity at 298.15 K (cal/mol K): 31.465
Atomization energy at 0 K (kcal/mol): -1529.9999739081
Atomization energy at 298.15 K (kcal/mol): -1537.74217995
Atomization enthalpy at 298.15 K (kcal/mol): -1546.039103948
Atomization free energy at 298.15 K (kcal/mol): -1428.5769492561