Molecule SMILES: CC1=C(C)C2OCC1O2
Rotational constants A, B, C (GHz): 2.38306, 1.78723, 1.34713
Dipole moment mu (Debye): 2.0992
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1037.5167
Zero-point vibrational energy (Hartree): 0.159654
Internal energy at 0 K (Hartree): -423.030308
Internal energy at 298.15 K (Hartree): -423.022147
Enthalpy at 298.15 K (Hartree): -423.021203
Free energy at 298.15 K (Hartree): -423.062781
Heat capacity at 298.15 K (cal/mol K): 31.26
Atomization energy at 0 K (kcal/mol): -1864.3392791441
Atomization energy at 298.15 K (kcal/mol): -1876.1050728941
Atomization enthalpy at 298.15 K (kcal/mol): -1886.7739809121
Atomization free energy at 298.15 K (kcal/mol): -1735.205457052