Molecule SMILES: OC12CC3OC1C3C2=O
Rotational constants A, B, C (GHz): 2.82226, 1.86083, 1.48678
Dipole moment mu (Debye): 1.0313
Isotropic polarizability alpha (Bohr^3): 63.7
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 883.8155
Zero-point vibrational energy (Hartree): 0.112965
Internal energy at 0 K (Hartree): -457.723514
Internal energy at 298.15 K (Hartree): -457.71668
Enthalpy at 298.15 K (Hartree): -457.715736
Free energy at 298.15 K (Hartree): -457.754569
Heat capacity at 298.15 K (cal/mol K): 27.239
Atomization energy at 0 K (kcal/mol): -1535.8326700631
Atomization energy at 298.15 K (kcal/mol): -1544.876329771
Atomization enthalpy at 298.15 K (kcal/mol): -1553.173253769
Atomization free energy at 298.15 K (kcal/mol): -1432.294940081