Molecule SMILES: OC1(CC1C#C)C#N
Rotational constants A, B, C (GHz): 4.58875, 1.32032, 1.26157
Dipole moment mu (Debye): 3.4334
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 963.5419
Zero-point vibrational energy (Hartree): 0.093175
Internal energy at 0 K (Hartree): -361.416908
Internal energy at 298.15 K (Hartree): -361.408959
Enthalpy at 298.15 K (Hartree): -361.408015
Free energy at 298.15 K (Hartree): -361.449014
Heat capacity at 298.15 K (cal/mol K): 29.092
Atomization energy at 0 K (kcal/mol): -1372.030230739
Atomization energy at 298.15 K (kcal/mol): -1378.597112424
Atomization enthalpy at 298.15 K (kcal/mol): -1385.708671921
Atomization free energy at 298.15 K (kcal/mol): -1285.168552432