Molecule SMILES: CC1(CCO1)C#CC#N
Rotational constants A, B, C (GHz): 3.80097, 0.80431, 0.74106
Dipole moment mu (Debye): 5.3023
Isotropic polarizability alpha (Bohr^3): 84.04
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1519.9433
Zero-point vibrational energy (Hartree): 0.123157
Internal energy at 0 K (Hartree): -400.71917
Internal energy at 298.15 K (Hartree): -400.710233
Enthalpy at 298.15 K (Hartree): -400.709288
Free energy at 298.15 K (Hartree): -400.753648
Heat capacity at 298.15 K (cal/mol K): 31.723
Atomization energy at 0 K (kcal/mol): -1657.5116852351
Atomization energy at 298.15 K (kcal/mol): -1666.1248737691
Atomization enthalpy at 298.15 K (kcal/mol): -1675.014166263
Atomization free energy at 298.15 K (kcal/mol): -1549.640378099