Molecule SMILES: CC(C#N)C1OC1C#C
Rotational constants A, B, C (GHz): 2.27626, 1.22495, 0.9621
Dipole moment mu (Debye): 2.3221
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1251.5763
Zero-point vibrational energy (Hartree): 0.121703
Internal energy at 0 K (Hartree): -400.706125
Internal energy at 298.15 K (Hartree): -400.696885
Enthalpy at 298.15 K (Hartree): -400.695941
Free energy at 298.15 K (Hartree): -400.740769
Heat capacity at 298.15 K (cal/mol K): 33.094
Atomization energy at 0 K (kcal/mol): -1649.32583033
Atomization energy at 298.15 K (kcal/mol): -1657.7488836371
Atomization enthalpy at 298.15 K (kcal/mol): -1666.63880364
Atomization free energy at 298.15 K (kcal/mol): -1541.558689688