Molecule SMILES: OC12C3OC1C3CC2=O
Rotational constants A, B, C (GHz): 2.92674, 1.92944, 1.33905
Dipole moment mu (Debye): 2.6022
Isotropic polarizability alpha (Bohr^3): 64.77
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 906.8192
Zero-point vibrational energy (Hartree): 0.112384
Internal energy at 0 K (Hartree): -457.715945
Internal energy at 298.15 K (Hartree): -457.709152
Enthalpy at 298.15 K (Hartree): -457.708208
Free energy at 298.15 K (Hartree): -457.746947
Heat capacity at 298.15 K (cal/mol K): 27.367
Atomization energy at 0 K (kcal/mol): -1531.0830544421
Atomization energy at 298.15 K (kcal/mol): -1540.152442019
Atomization enthalpy at 298.15 K (kcal/mol): -1548.449366017
Atomization free energy at 298.15 K (kcal/mol): -1427.512066483