Molecule SMILES: CC1=CC(OC1=O)(C)C
Rotational constants A, B, C (GHz): 2.70285, 1.32896, 1.11164
Dipole moment mu (Debye): 4.4887
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1192.5985
Zero-point vibrational energy (Hartree): 0.157386
Internal energy at 0 K (Hartree): -423.101073
Internal energy at 298.15 K (Hartree): -423.091771
Enthalpy at 298.15 K (Hartree): -423.090827
Free energy at 298.15 K (Hartree): -423.134806
Heat capacity at 298.15 K (cal/mol K): 34.631
Atomization energy at 0 K (kcal/mol): -1908.7449535291
Atomization energy at 298.15 K (kcal/mol): -1919.7947595101
Atomization enthalpy at 298.15 K (kcal/mol): -1930.463667528
Atomization free energy at 298.15 K (kcal/mol): -1780.4017927771