Molecule SMILES: CC1=C(COC1)C(=O)C
Rotational constants A, B, C (GHz): 2.43833, 1.41991, 0.9178
Dipole moment mu (Debye): 0.9165
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1266.394
Zero-point vibrational energy (Hartree): 0.157072
Internal energy at 0 K (Hartree): -423.060066
Internal energy at 298.15 K (Hartree): -423.050385
Enthalpy at 298.15 K (Hartree): -423.04944
Free energy at 298.15 K (Hartree): -423.095529
Heat capacity at 298.15 K (cal/mol K): 33.856
Atomization energy at 0 K (kcal/mol): -1883.0126919661
Atomization energy at 298.15 K (kcal/mol): -1893.824672036
Atomization enthalpy at 298.15 K (kcal/mol): -1904.492952545
Atomization free energy at 298.15 K (kcal/mol): -1755.755121784