Molecule SMILES: C1C=CC(=CCO1)C#N
Rotational constants A, B, C (GHz): 3.58211, 1.16925, 0.91693
Dipole moment mu (Debye): 4.5121
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.1773
Electronic spatial extent r2 (Bohr^2): 1219.3035
Zero-point vibrational energy (Hartree): 0.125597
Internal energy at 0 K (Hartree): -400.762391
Internal energy at 298.15 K (Hartree): -400.754556
Enthalpy at 298.15 K (Hartree): -400.753611
Free energy at 298.15 K (Hartree): -400.795319
Heat capacity at 298.15 K (cal/mol K): 29.082
Atomization energy at 0 K (kcal/mol): -1684.633251724
Atomization energy at 298.15 K (kcal/mol): -1693.937955176
Atomization enthalpy at 298.15 K (kcal/mol): -1702.82724767
Atomization free energy at 298.15 K (kcal/mol): -1575.789305638