Molecule SMILES: CC12COCCC1O2
Rotational constants A, B, C (GHz): 3.46193, 2.0087, 1.56073
Dipole moment mu (Debye): 2.4753
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3372
Electronic spatial extent r2 (Bohr^2): 872.7406
Zero-point vibrational energy (Hartree): 0.154561
Internal energy at 0 K (Hartree): -384.933525
Internal energy at 298.15 K (Hartree): -384.926209
Enthalpy at 298.15 K (Hartree): -384.925265
Free energy at 298.15 K (Hartree): -384.964729
Heat capacity at 298.15 K (cal/mol K): 28.353
Atomization energy at 0 K (kcal/mol): -1707.455126545
Atomization energy at 298.15 K (kcal/mol): -1718.861985147
Atomization enthalpy at 298.15 K (kcal/mol): -1728.938524669
Atomization free energy at 298.15 K (kcal/mol): -1586.652113937