Molecule SMILES: COC1CC1C#CC#N
Rotational constants A, B, C (GHz): 2.99355, 0.85903, 0.71395
Dipole moment mu (Debye): 5.8295
Isotropic polarizability alpha (Bohr^3): 86.66
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1536.491
Zero-point vibrational energy (Hartree): 0.123018
Internal energy at 0 K (Hartree): -400.710722
Internal energy at 298.15 K (Hartree): -400.701609
Enthalpy at 298.15 K (Hartree): -400.700664
Free energy at 298.15 K (Hartree): -400.745451
Heat capacity at 298.15 K (cal/mol K): 32.13
Atomization energy at 0 K (kcal/mol): -1652.210489203
Atomization energy at 298.15 K (kcal/mol): -1660.7132361531
Atomization enthalpy at 298.15 K (kcal/mol): -1669.602528647
Atomization free energy at 298.15 K (kcal/mol): -1544.4966868261