Molecule SMILES: CC(=O)C1=CC2OC2C1
Rotational constants A, B, C (GHz): 3.89065, 1.12805, 0.94122
Dipole moment mu (Debye): 2.982
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1228.2676
Zero-point vibrational energy (Hartree): 0.134983
Internal energy at 0 K (Hartree): -421.835781
Internal energy at 298.15 K (Hartree): -421.827647
Enthalpy at 298.15 K (Hartree): -421.826702
Free energy at 298.15 K (Hartree): -421.869069
Heat capacity at 298.15 K (cal/mol K): 30.308
Atomization energy at 0 K (kcal/mol): -1742.6144558151
Atomization energy at 298.15 K (kcal/mol): -1752.6200868201
Atomization enthalpy at 298.15 K (kcal/mol): -1762.102375319
Atomization free energy at 298.15 K (kcal/mol): -1627.3630153301