Molecule SMILES: CC1(O)COC1(C)C=O
Rotational constants A, B, C (GHz): 2.04504, 1.61741, 1.40762
Dipole moment mu (Debye): 2.0674
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1061.2012
Zero-point vibrational energy (Hartree): 0.155155
Internal energy at 0 K (Hartree): -460.157522
Internal energy at 298.15 K (Hartree): -460.14772
Enthalpy at 298.15 K (Hartree): -460.146776
Free energy at 298.15 K (Hartree): -460.192132
Heat capacity at 298.15 K (cal/mol K): 36.042
Atomization energy at 0 K (kcal/mol): -1807.491356307
Atomization energy at 298.15 K (kcal/mol): -1818.226780279
Atomization enthalpy at 298.15 K (kcal/mol): -1828.895688297
Atomization free energy at 298.15 K (kcal/mol): -1679.4424972761