Molecule SMILES: CC#CCC1OC1C#N
Rotational constants A, B, C (GHz): 4.80342, 0.6722, 0.6271
Dipole moment mu (Debye): 3.8936
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1753.6673
Zero-point vibrational energy (Hartree): 0.121744
Internal energy at 0 K (Hartree): -400.711948
Internal energy at 298.15 K (Hartree): -400.702214
Enthalpy at 298.15 K (Hartree): -400.70127
Free energy at 298.15 K (Hartree): -400.749413
Heat capacity at 298.15 K (cal/mol K): 32.685
Atomization energy at 0 K (kcal/mol): -1652.9798152371
Atomization energy at 298.15 K (kcal/mol): -1661.0928790981
Atomization enthalpy at 298.15 K (kcal/mol): -1669.982799101
Atomization free energy at 298.15 K (kcal/mol): -1546.9828774841