Molecule SMILES: CC#CC1(CO1)C#N
Rotational constants A, B, C (GHz): 3.44214, 1.29147, 1.00745
Dipole moment mu (Debye): 4.4489
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1137.1806
Zero-point vibrational energy (Hartree): 0.092997
Internal energy at 0 K (Hartree): -361.418538
Internal energy at 298.15 K (Hartree): -361.41012
Enthalpy at 298.15 K (Hartree): -361.409176
Free energy at 298.15 K (Hartree): -361.4533
Heat capacity at 298.15 K (cal/mol K): 28.258
Atomization energy at 0 K (kcal/mol): -1373.0530704091
Atomization energy at 298.15 K (kcal/mol): -1379.3256503731
Atomization enthalpy at 298.15 K (kcal/mol): -1386.43720987
Atomization free energy at 298.15 K (kcal/mol): -1287.8580560061