Molecule SMILES: COC1(CC=CC1)C#N
Rotational constants A, B, C (GHz): 2.44144, 1.43885, 1.19727
Dipole moment mu (Debye): 3.2163
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1115.0359
Zero-point vibrational energy (Hartree): 0.147046
Internal energy at 0 K (Hartree): -401.960811
Internal energy at 298.15 K (Hartree): -401.952015
Enthalpy at 298.15 K (Hartree): -401.95107
Free energy at 298.15 K (Hartree): -401.994524
Heat capacity at 298.15 K (cal/mol K): 32.382
Atomization energy at 0 K (kcal/mol): -1808.80096759
Atomization energy at 298.15 K (kcal/mol): -1819.2797403811
Atomization enthalpy at 298.15 K (kcal/mol): -1829.355024885
Atomization free energy at 298.15 K (kcal/mol): -1687.078654297