Molecule SMILES: CC1C(C=O)C1(O)C=O
Rotational constants A, B, C (GHz): 2.28182, 1.20249, 0.97351
Dipole moment mu (Debye): 3.0791
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1251.6989
Zero-point vibrational energy (Hartree): 0.132411
Internal energy at 0 K (Hartree): -458.970501
Internal energy at 298.15 K (Hartree): -458.960999
Enthalpy at 298.15 K (Hartree): -458.960055
Free energy at 298.15 K (Hartree): -459.00511
Heat capacity at 298.15 K (cal/mol K): 33.9
Atomization energy at 0 K (kcal/mol): -1690.4766155321
Atomization energy at 298.15 K (kcal/mol): -1699.623186716
Atomization enthalpy at 298.15 K (kcal/mol): -1709.1061027241
Atomization free energy at 298.15 K (kcal/mol): -1575.798090764