Molecule SMILES: Cc1coc(c1CO)C
Rotational constants A, B, C (GHz): 2.04126, 1.61931, 0.94543
Dipole moment mu (Debye): 1.2441
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1250.7078
Zero-point vibrational energy (Hartree): 0.158211
Internal energy at 0 K (Hartree): -423.063397
Internal energy at 298.15 K (Hartree): -423.053783
Enthalpy at 298.15 K (Hartree): -423.052839
Free energy at 298.15 K (Hartree): -423.098081
Heat capacity at 298.15 K (cal/mol K): 34.695
Atomization energy at 0 K (kcal/mol): -1885.1029244451
Atomization energy at 298.15 K (kcal/mol): -1895.956947618
Atomization enthalpy at 298.15 K (kcal/mol): -1906.625855636
Atomization free energy at 298.15 K (kcal/mol): -1757.356524752