Molecule SMILES: CC1=CC(O)COCC1
Rotational constants A, B, C (GHz): 2.25868, 1.46838, 1.05005
Dipole moment mu (Debye): 2.3697
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1222.6255
Zero-point vibrational energy (Hartree): 0.183274
Internal energy at 0 K (Hartree): -424.228023
Internal energy at 298.15 K (Hartree): -424.219002
Enthalpy at 298.15 K (Hartree): -424.218058
Free energy at 298.15 K (Hartree): -424.261872
Heat capacity at 298.15 K (cal/mol K): 34.512
Atomization energy at 0 K (kcal/mol): -1988.0646011651
Atomization energy at 298.15 K (kcal/mol): -2001.067842663
Atomization enthalpy at 298.15 K (kcal/mol): -2012.922742691
Atomization free energy at 298.15 K (kcal/mol): -1846.423269685