Molecule SMILES: C#CC1(CCOC1)C#N
Rotational constants A, B, C (GHz): 2.23724, 1.53134, 1.17414
Dipole moment mu (Debye): 4.3021
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1089.6252
Zero-point vibrational energy (Hartree): 0.124007
Internal energy at 0 K (Hartree): -400.72285
Internal energy at 298.15 K (Hartree): -400.714262
Enthalpy at 298.15 K (Hartree): -400.713318
Free energy at 298.15 K (Hartree): -400.75733
Heat capacity at 298.15 K (cal/mol K): 31.078
Atomization energy at 0 K (kcal/mol): -1659.8209183551
Atomization energy at 298.15 K (kcal/mol): -1668.6531075301
Atomization enthalpy at 298.15 K (kcal/mol): -1677.543027533
Atomization free energy at 298.15 K (kcal/mol): -1551.9508662371