Molecule SMILES: CC1C(O)COC1CO
Rotational constants A, B, C (GHz): 2.14942, 1.4145, 1.14106
Dipole moment mu (Debye): 3.6163
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1188.6661
Zero-point vibrational energy (Hartree): 0.182407
Internal energy at 0 K (Hartree): -461.361126
Internal energy at 298.15 K (Hartree): -461.351564
Enthalpy at 298.15 K (Hartree): -461.35062
Free energy at 298.15 K (Hartree): -461.395387
Heat capacity at 298.15 K (cal/mol K): 35.754
Atomization energy at 0 K (kcal/mol): -1934.9120788291
Atomization energy at 298.15 K (kcal/mol): -1947.575210449
Atomization enthalpy at 298.15 K (kcal/mol): -1959.430110477
Atomization free energy at 298.15 K (kcal/mol): -1793.2732573851