Molecule SMILES: Cc1cc(oc1C)CO
Rotational constants A, B, C (GHz): 3.10248, 1.07111, 0.84527
Dipole moment mu (Debye): 2.0191
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1398.5462
Zero-point vibrational energy (Hartree): 0.157855
Internal energy at 0 K (Hartree): -423.066654
Internal energy at 298.15 K (Hartree): -423.056837
Enthalpy at 298.15 K (Hartree): -423.055893
Free energy at 298.15 K (Hartree): -423.101963
Heat capacity at 298.15 K (cal/mol K): 34.805
Atomization energy at 0 K (kcal/mol): -1887.1467212581
Atomization energy at 298.15 K (kcal/mol): -1897.8733601041
Atomization enthalpy at 298.15 K (kcal/mol): -1908.5422681221
Atomization free energy at 298.15 K (kcal/mol): -1759.7925146901