Molecule SMILES: C1C(CO1)C#CCC#N
Rotational constants A, B, C (GHz): 6.49433, 0.5558, 0.5552
Dipole moment mu (Debye): 2.4679
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1933.4717
Zero-point vibrational energy (Hartree): 0.123657
Internal energy at 0 K (Hartree): -400.704124
Internal energy at 298.15 K (Hartree): -400.695015
Enthalpy at 298.15 K (Hartree): -400.69407
Free energy at 298.15 K (Hartree): -400.741393
Heat capacity at 298.15 K (cal/mol K): 30.726
Atomization energy at 0 K (kcal/mol): -1648.070184821
Atomization energy at 298.15 K (kcal/mol): -1656.5754418071
Atomization enthalpy at 298.15 K (kcal/mol): -1665.464734301
Atomization free energy at 298.15 K (kcal/mol): -1541.9502553041