Molecule SMILES: CC1C(C)(O)C1(O)C=O
Rotational constants A, B, C (GHz): 2.13699, 1.3963, 1.16443
Dipole moment mu (Debye): 1.6665
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1169.4723
Zero-point vibrational energy (Hartree): 0.155293
Internal energy at 0 K (Hartree): -460.165442
Internal energy at 298.15 K (Hartree): -460.155422
Enthalpy at 298.15 K (Hartree): -460.154478
Free energy at 298.15 K (Hartree): -460.199828
Heat capacity at 298.15 K (cal/mol K): 37.098
Atomization energy at 0 K (kcal/mol): -1812.4612275871
Atomization energy at 298.15 K (kcal/mol): -1823.059854597
Atomization enthalpy at 298.15 K (kcal/mol): -1833.728762615
Atomization free energy at 298.15 K (kcal/mol): -1684.2718065401