Molecule SMILES: CC1(COCC1=O)C
Rotational constants A, B, C (GHz): 2.58616, 2.2095, 1.63531
Dipole moment mu (Debye): 1.7516
Isotropic polarizability alpha (Bohr^3): 67.25
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 876.568
Zero-point vibrational energy (Hartree): 0.152718
Internal energy at 0 K (Hartree): -384.968777
Internal energy at 298.15 K (Hartree): -384.960554
Enthalpy at 298.15 K (Hartree): -384.959609
Free energy at 298.15 K (Hartree): -385.001054
Heat capacity at 298.15 K (cal/mol K): 30.587
Atomization energy at 0 K (kcal/mol): -1729.576073813
Atomization energy at 298.15 K (kcal/mol): -1740.413781752
Atomization enthalpy at 298.15 K (kcal/mol): -1750.489693765
Atomization free energy at 298.15 K (kcal/mol): -1609.4463783621