Molecule SMILES: CC(O)C1=C(C)COC1
Rotational constants A, B, C (GHz): 2.31083, 1.25677, 0.97361
Dipole moment mu (Debye): 3.0826
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1313.4346
Zero-point vibrational energy (Hartree): 0.18067
Internal energy at 0 K (Hartree): -424.234087
Internal energy at 298.15 K (Hartree): -424.223957
Enthalpy at 298.15 K (Hartree): -424.223013
Free energy at 298.15 K (Hartree): -424.269569
Heat capacity at 298.15 K (cal/mol K): 36.399
Atomization energy at 0 K (kcal/mol): -1991.8698157411
Atomization energy at 298.15 K (kcal/mol): -2004.1771497581
Atomization enthalpy at 298.15 K (kcal/mol): -2016.032049786
Atomization free energy at 298.15 K (kcal/mol): -1851.253206458