Molecule SMILES: CC(C#CC#N)C1CO1
Rotational constants A, B, C (GHz): 2.88208, 0.88665, 0.73348
Dipole moment mu (Debye): 5.3525
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1506.6639
Zero-point vibrational energy (Hartree): 0.122907
Internal energy at 0 K (Hartree): -400.713346
Internal energy at 298.15 K (Hartree): -400.704195
Enthalpy at 298.15 K (Hartree): -400.70325
Free energy at 298.15 K (Hartree): -400.748217
Heat capacity at 298.15 K (cal/mol K): 32.064
Atomization energy at 0 K (kcal/mol): -1653.857072819
Atomization energy at 298.15 K (kcal/mol): -1662.3359744271
Atomization enthalpy at 298.15 K (kcal/mol): -1671.225266921
Atomization free energy at 298.15 K (kcal/mol): -1546.2323767201