Molecule SMILES: CCOC1CC(=O)C1C
Rotational constants A, B, C (GHz): 2.80692, 0.97373, 0.855
Dipole moment mu (Debye): 3.2811
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1464.1791
Zero-point vibrational energy (Hartree): 0.179508
Internal energy at 0 K (Hartree): -424.234438
Internal energy at 298.15 K (Hartree): -424.224264
Enthalpy at 298.15 K (Hartree): -424.22332
Free energy at 298.15 K (Hartree): -424.270469
Heat capacity at 298.15 K (cal/mol K): 36.312
Atomization energy at 0 K (kcal/mol): -1992.0900714001
Atomization energy at 298.15 K (kcal/mol): -2004.3697950211
Atomization enthalpy at 298.15 K (kcal/mol): -2016.224695049
Atomization free energy at 298.15 K (kcal/mol): -1851.817964558