Molecule SMILES: CC12OC1C1(OC21)C=O
Rotational constants A, B, C (GHz): 4.21928, 1.12583, 1.11666
Dipole moment mu (Debye): 4.4888
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1119.1945
Zero-point vibrational energy (Hartree): 0.108735
Internal energy at 0 K (Hartree): -457.673673
Internal energy at 298.15 K (Hartree): -457.665634
Enthalpy at 298.15 K (Hartree): -457.66469
Free energy at 298.15 K (Hartree): -457.706357
Heat capacity at 298.15 K (cal/mol K): 29.715
Atomization energy at 0 K (kcal/mol): -1504.5569939941
Atomization energy at 298.15 K (kcal/mol): -1512.8445053571
Atomization enthalpy at 298.15 K (kcal/mol): -1521.1414293551
Atomization free energy at 298.15 K (kcal/mol): -1402.0414761731