Molecule SMILES: CC1C(CO)C1(C)O
Rotational constants A, B, C (GHz): 2.8157, 1.42635, 1.26396
Dipole moment mu (Debye): 1.3281
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1081.9697
Zero-point vibrational energy (Hartree): 0.174357
Internal energy at 0 K (Hartree): -386.120883
Internal energy at 298.15 K (Hartree): -386.111039
Enthalpy at 298.15 K (Hartree): -386.110095
Free energy at 298.15 K (Hartree): -386.155042
Heat capacity at 298.15 K (cal/mol K): 35.941
Atomization energy at 0 K (kcal/mol): -1824.6813378531
Atomization energy at 298.15 K (kcal/mol): -1836.2789591911
Atomization enthalpy at 298.15 K (kcal/mol): -1847.541490723
Atomization free energy at 298.15 K (kcal/mol): -1692.361652568