Molecule SMILES: CC1C2C(O)C2(O)C1O
Rotational constants A, B, C (GHz): 2.19623, 1.52007, 1.43212
Dipole moment mu (Debye): 3.8389
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1053.5827
Zero-point vibrational energy (Hartree): 0.157928
Internal energy at 0 K (Hartree): -460.121558
Internal energy at 298.15 K (Hartree): -460.112533
Enthalpy at 298.15 K (Hartree): -460.111589
Free energy at 298.15 K (Hartree): -460.154351
Heat capacity at 298.15 K (cal/mol K): 35.353
Atomization energy at 0 K (kcal/mol): -1784.9236226311
Atomization energy at 298.15 K (kcal/mol): -1796.146621096
Atomization enthalpy at 298.15 K (kcal/mol): -1806.815529114
Atomization free energy at 298.15 K (kcal/mol): -1655.734579747