Molecule SMILES: CC#CC(C)C(O)C#N
Rotational constants A, B, C (GHz): 3.46986, 0.82388, 0.68894
Dipole moment mu (Debye): 3.8231
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1614.4305
Zero-point vibrational energy (Hartree): 0.14431
Internal energy at 0 K (Hartree): -401.935788
Internal energy at 298.15 K (Hartree): -401.924872
Enthalpy at 298.15 K (Hartree): -401.923928
Free energy at 298.15 K (Hartree): -401.973379
Heat capacity at 298.15 K (cal/mol K): 37.108
Atomization energy at 0 K (kcal/mol): -1793.0988098831
Atomization energy at 298.15 K (kcal/mol): -1802.2472635941
Atomization enthalpy at 298.15 K (kcal/mol): -1812.323175607
Atomization free energy at 298.15 K (kcal/mol): -1673.8099764921