Molecule SMILES: CC1C(O)CC1(C)O
Rotational constants A, B, C (GHz): 2.69364, 1.81931, 1.55698
Dipole moment mu (Debye): 1.8862
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 946.5535
Zero-point vibrational energy (Hartree): 0.174935
Internal energy at 0 K (Hartree): -386.133892
Internal energy at 298.15 K (Hartree): -386.124808
Enthalpy at 298.15 K (Hartree): -386.123863
Free energy at 298.15 K (Hartree): -386.166487
Heat capacity at 298.15 K (cal/mol K): 34.983
Atomization energy at 0 K (kcal/mol): -1832.8446024341
Atomization energy at 298.15 K (kcal/mol): -1844.919130612
Atomization enthalpy at 298.15 K (kcal/mol): -1856.181034635
Atomization free energy at 298.15 K (kcal/mol): -1699.543493073