Molecule SMILES: COCC1=CC(=O)CC1
Rotational constants A, B, C (GHz): 3.99168, 0.83624, 0.70347
Dipole moment mu (Debye): 5.015
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1593.0287
Zero-point vibrational energy (Hartree): 0.158363
Internal energy at 0 K (Hartree): -423.056938
Internal energy at 298.15 K (Hartree): -423.047741
Enthalpy at 298.15 K (Hartree): -423.046797
Free energy at 298.15 K (Hartree): -423.091858
Heat capacity at 298.15 K (cal/mol K): 32.66
Atomization energy at 0 K (kcal/mol): -1881.0498438141
Atomization energy at 298.15 K (kcal/mol): -1892.1655382401
Atomization enthalpy at 298.15 K (kcal/mol): -1902.834446258
Atomization free energy at 298.15 K (kcal/mol): -1753.4515362451