Molecule SMILES: CC#CC1(OC1C)C#N
Rotational constants A, B, C (GHz): 1.96532, 1.23313, 0.83951
Dipole moment mu (Debye): 4.7701
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1395.8086
Zero-point vibrational energy (Hartree): 0.120794
Internal energy at 0 K (Hartree): -400.716869
Internal energy at 298.15 K (Hartree): -400.706923
Enthalpy at 298.15 K (Hartree): -400.705978
Free energy at 298.15 K (Hartree): -400.753127
Heat capacity at 298.15 K (cal/mol K): 33.987
Atomization energy at 0 K (kcal/mol): -1656.067787026
Atomization energy at 298.15 K (kcal/mol): -1664.0478189791
Atomization enthalpy at 298.15 K (kcal/mol): -1672.937111473
Atomization free energy at 298.15 K (kcal/mol): -1549.31344591