Molecule SMILES: OC12CC1C1(OC21)C=O
Rotational constants A, B, C (GHz): 3.97295, 1.14994, 1.13082
Dipole moment mu (Debye): 3.7477
Isotropic polarizability alpha (Bohr^3): 67
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1094.6089
Zero-point vibrational energy (Hartree): 0.109641
Internal energy at 0 K (Hartree): -457.677447
Internal energy at 298.15 K (Hartree): -457.669604
Enthalpy at 298.15 K (Hartree): -457.66866
Free energy at 298.15 K (Hartree): -457.709765
Heat capacity at 298.15 K (cal/mol K): 29.888
Atomization energy at 0 K (kcal/mol): -1506.92521296
Atomization energy at 298.15 K (kcal/mol): -1515.3357160871
Atomization enthalpy at 298.15 K (kcal/mol): -1523.632640085
Atomization free energy at 298.15 K (kcal/mol): -1404.180026845