Molecule SMILES: CCOC1(CC(=O)C1)C
Rotational constants A, B, C (GHz): 3.38465, 0.9021, 0.83514
Dipole moment mu (Debye): 3.1145
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1476.6039
Zero-point vibrational energy (Hartree): 0.178924
Internal energy at 0 K (Hartree): -424.235992
Internal energy at 298.15 K (Hartree): -424.226036
Enthalpy at 298.15 K (Hartree): -424.225092
Free energy at 298.15 K (Hartree): -424.271321
Heat capacity at 298.15 K (cal/mol K): 36.853
Atomization energy at 0 K (kcal/mol): -1993.0652203861
Atomization energy at 298.15 K (kcal/mol): -2005.4817409691
Atomization enthalpy at 298.15 K (kcal/mol): -2017.336640997
Atomization free energy at 298.15 K (kcal/mol): -1852.352602226