Molecule SMILES: CC1C=CC(C#N)C1O
Rotational constants A, B, C (GHz): 3.2663, 1.272, 1.02159
Dipole moment mu (Debye): 3.6904
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1174.3452
Zero-point vibrational energy (Hartree): 0.147683
Internal energy at 0 K (Hartree): -401.973837
Internal energy at 298.15 K (Hartree): -401.965144
Enthalpy at 298.15 K (Hartree): -401.9642
Free energy at 298.15 K (Hartree): -402.007105
Heat capacity at 298.15 K (cal/mol K): 32.726
Atomization energy at 0 K (kcal/mol): -1816.9748998241
Atomization energy at 298.15 K (kcal/mol): -1827.5183060421
Atomization enthalpy at 298.15 K (kcal/mol): -1837.594218055
Atomization free energy at 298.15 K (kcal/mol): -1694.9733450261