Molecule SMILES: CC(=O)c1cocc1O
Rotational constants A, B, C (GHz): 2.742, 1.52481, 0.9859
Dipole moment mu (Debye): 3.0768
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.1651
Electronic spatial extent r2 (Bohr^2): 1125.0506
Zero-point vibrational energy (Hartree): 0.112267
Internal energy at 0 K (Hartree): -457.81671
Internal energy at 298.15 K (Hartree): -457.808693
Enthalpy at 298.15 K (Hartree): -457.807749
Free energy at 298.15 K (Hartree): -457.849722
Heat capacity at 298.15 K (cal/mol K): 29.55
Atomization energy at 0 K (kcal/mol): -1594.3139988271
Atomization energy at 298.15 K (kcal/mol): -1602.6153153881
Atomization enthalpy at 298.15 K (kcal/mol): -1610.9122393861
Atomization free energy at 298.15 K (kcal/mol): -1492.004303958