Molecule SMILES: CCC12COCC1O2
Rotational constants A, B, C (GHz): 4.38581, 1.57431, 1.36394
Dipole moment mu (Debye): 2.3906
Isotropic polarizability alpha (Bohr^3): 67.34
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 959.8619
Zero-point vibrational energy (Hartree): 0.153837
Internal energy at 0 K (Hartree): -384.929736
Internal energy at 298.15 K (Hartree): -384.922056
Enthalpy at 298.15 K (Hartree): -384.921112
Free energy at 298.15 K (Hartree): -384.961854
Heat capacity at 298.15 K (cal/mol K): 28.64
Atomization energy at 0 K (kcal/mol): -1705.077494944
Atomization energy at 298.15 K (kcal/mol): -1716.25594027
Atomization enthalpy at 298.15 K (kcal/mol): -1726.332479792
Atomization free energy at 298.15 K (kcal/mol): -1584.8480255621