Molecule SMILES: OC12CC3C1OC23C=O
Rotational constants A, B, C (GHz): 2.7248, 1.49701, 1.40606
Dipole moment mu (Debye): 3.4554
Isotropic polarizability alpha (Bohr^3): 67.25
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 974.4948
Zero-point vibrational energy (Hartree): 0.110505
Internal energy at 0 K (Hartree): -457.670134
Internal energy at 298.15 K (Hartree): -457.662625
Enthalpy at 298.15 K (Hartree): -457.661681
Free energy at 298.15 K (Hartree): -457.702193
Heat capacity at 298.15 K (cal/mol K): 28.723
Atomization energy at 0 K (kcal/mol): -1502.3362396431
Atomization energy at 298.15 K (kcal/mol): -1510.9563307761
Atomization enthalpy at 298.15 K (kcal/mol): -1519.253254774
Atomization free energy at 298.15 K (kcal/mol): -1399.428528697