Molecule SMILES: CC(=O)OC1CC=CC1
Rotational constants A, B, C (GHz): 3.72793, 0.99706, 0.93045
Dipole moment mu (Debye): 1.8096
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1333.864
Zero-point vibrational energy (Hartree): 0.158497
Internal energy at 0 K (Hartree): -423.081478
Internal energy at 298.15 K (Hartree): -423.072408
Enthalpy at 298.15 K (Hartree): -423.071463
Free energy at 298.15 K (Hartree): -423.117055
Heat capacity at 298.15 K (cal/mol K): 32.366
Atomization energy at 0 K (kcal/mol): -1896.4489146741
Atomization energy at 298.15 K (kcal/mol): -1907.644302743
Atomization enthalpy at 298.15 K (kcal/mol): -1918.312583252
Atomization free energy at 298.15 K (kcal/mol): -1769.262880518