Molecule SMILES: OCCNC(C#C)C#N
Rotational constants A, B, C (GHz): 2.35102, 0.92674, 0.75772
Dipole moment mu (Debye): 4.8075
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1509.5698
Zero-point vibrational energy (Hartree): 0.13401
Internal energy at 0 K (Hartree): -417.955077
Internal energy at 298.15 K (Hartree): -417.944998
Enthalpy at 298.15 K (Hartree): -417.944053
Free energy at 298.15 K (Hartree): -417.990994
Heat capacity at 298.15 K (cal/mol K): 35.22
Atomization energy at 0 K (kcal/mol): -1656.5986596401
Atomization energy at 298.15 K (kcal/mol): -1665.3831581311
Atomization enthalpy at 298.15 K (kcal/mol): -1674.86544663
Atomization free energy at 298.15 K (kcal/mol): -1542.63675015