Molecule SMILES: CC1=CCC=CC(O)C1
Rotational constants A, B, C (GHz): 2.04987, 1.72511, 1.10376
Dipole moment mu (Debye): 1.5913
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1174.8843
Zero-point vibrational energy (Hartree): 0.183097
Internal energy at 0 K (Hartree): -387.101429
Internal energy at 298.15 K (Hartree): -387.092417
Enthalpy at 298.15 K (Hartree): -387.091473
Free energy at 298.15 K (Hartree): -387.134972
Heat capacity at 298.15 K (cal/mol K): 34.883
Atomization energy at 0 K (kcal/mol): -2045.3015795821
Atomization energy at 298.15 K (kcal/mol): -2058.3110961701
Atomization enthalpy at 298.15 K (kcal/mol): -2070.165996198
Atomization free energy at 298.15 K (kcal/mol): -1903.7242540201