Molecule SMILES: COC1C=CCC1C#N
Rotational constants A, B, C (GHz): 2.01704, 1.68523, 1.00823
Dipole moment mu (Debye): 4.8955
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1185.9483
Zero-point vibrational energy (Hartree): 0.147787
Internal energy at 0 K (Hartree): -401.960755
Internal energy at 298.15 K (Hartree): -401.951963
Enthalpy at 298.15 K (Hartree): -401.951018
Free energy at 298.15 K (Hartree): -401.994883
Heat capacity at 298.15 K (cal/mol K): 31.712
Atomization energy at 0 K (kcal/mol): -1808.7658270861
Atomization energy at 298.15 K (kcal/mol): -1819.2471099131
Atomization enthalpy at 298.15 K (kcal/mol): -1829.322394417
Atomization free energy at 298.15 K (kcal/mol): -1687.303930028