Molecule SMILES: OC12CC3OC1C23C=O
Rotational constants A, B, C (GHz): 2.89027, 1.68549, 1.3918
Dipole moment mu (Debye): 2.1713
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 930.2365
Zero-point vibrational energy (Hartree): 0.111286
Internal energy at 0 K (Hartree): -457.695173
Internal energy at 298.15 K (Hartree): -457.687841
Enthalpy at 298.15 K (Hartree): -457.686897
Free energy at 298.15 K (Hartree): -457.726911
Heat capacity at 298.15 K (cal/mol K): 28.277
Atomization energy at 0 K (kcal/mol): -1518.0484374941
Atomization energy at 298.15 K (kcal/mol): -1526.77959772
Atomization enthalpy at 298.15 K (kcal/mol): -1535.076521718
Atomization free energy at 298.15 K (kcal/mol): -1414.939296159