Molecule SMILES: CC(CO)C1=CC=CO1
Rotational constants A, B, C (GHz): 3.80798, 0.93027, 0.91383
Dipole moment mu (Debye): 1.1735
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1360.5982
Zero-point vibrational energy (Hartree): 0.159069
Internal energy at 0 K (Hartree): -423.054173
Internal energy at 298.15 K (Hartree): -423.04504
Enthalpy at 298.15 K (Hartree): -423.044096
Free energy at 298.15 K (Hartree): -423.088636
Heat capacity at 298.15 K (cal/mol K): 33.38
Atomization energy at 0 K (kcal/mol): -1879.3147814291
Atomization energy at 298.15 K (kcal/mol): -1890.470636431
Atomization enthalpy at 298.15 K (kcal/mol): -1901.139544449
Atomization free energy at 298.15 K (kcal/mol): -1751.429702247