Molecule SMILES: CC1C(O)C(O)C1(C)C
Rotational constants A, B, C (GHz): 1.80043, 1.74415, 1.20089
Dipole moment mu (Debye): 1.3281
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1183.2308
Zero-point vibrational energy (Hartree): 0.203373
Internal energy at 0 K (Hartree): -425.423058
Internal energy at 298.15 K (Hartree): -425.41248
Enthalpy at 298.15 K (Hartree): -425.411535
Free energy at 298.15 K (Hartree): -425.457593
Heat capacity at 298.15 K (cal/mol K): 40.22
Atomization energy at 0 K (kcal/mol): -2110.1081990661
Atomization energy at 298.15 K (kcal/mol): -2123.911514539
Atomization enthalpy at 298.15 K (kcal/mol): -2136.951779068
Atomization free energy at 298.15 K (kcal/mol): -1955.526376988