Molecule SMILES: CC1C2C(O)C1(O)C2O
Rotational constants A, B, C (GHz): 2.22962, 1.40518, 1.36385
Dipole moment mu (Debye): 1.2795
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1089.7587
Zero-point vibrational energy (Hartree): 0.156881
Internal energy at 0 K (Hartree): -460.097812
Internal energy at 298.15 K (Hartree): -460.088251
Enthalpy at 298.15 K (Hartree): -460.087307
Free energy at 298.15 K (Hartree): -460.131461
Heat capacity at 298.15 K (cal/mol K): 36.06
Atomization energy at 0 K (kcal/mol): -1770.0227939171
Atomization energy at 298.15 K (kcal/mol): -1780.909447558
Atomization enthalpy at 298.15 K (kcal/mol): -1791.5783555761
Atomization free energy at 298.15 K (kcal/mol): -1641.370898737