Molecule SMILES: CC1=CC2OCC1(C)O2
Rotational constants A, B, C (GHz): 2.42848, 1.86229, 1.4487
Dipole moment mu (Debye): 2.2609
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 992.4402
Zero-point vibrational energy (Hartree): 0.159254
Internal energy at 0 K (Hartree): -423.031121
Internal energy at 298.15 K (Hartree): -423.023094
Enthalpy at 298.15 K (Hartree): -423.02215
Free energy at 298.15 K (Hartree): -423.063157
Heat capacity at 298.15 K (cal/mol K): 31.678
Atomization energy at 0 K (kcal/mol): -1864.8494439611
Atomization energy at 298.15 K (kcal/mol): -1876.6993239171
Atomization enthalpy at 298.15 K (kcal/mol): -1887.3682319351
Atomization free energy at 298.15 K (kcal/mol): -1735.441400436