Molecule SMILES: C1CC12C=C(CO2)CO
Rotational constants A, B, C (GHz): 3.53676, 1.04247, 0.87023
Dipole moment mu (Debye): 2.3541
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1353.7959
Zero-point vibrational energy (Hartree): 0.158041
Internal energy at 0 K (Hartree): -423.006301
Internal energy at 298.15 K (Hartree): -422.997368
Enthalpy at 298.15 K (Hartree): -422.996423
Free energy at 298.15 K (Hartree): -423.04044
Heat capacity at 298.15 K (cal/mol K): 33.095
Atomization energy at 0 K (kcal/mol): -1849.2746705811
Atomization energy at 298.15 K (kcal/mol): -1860.5560273831
Atomization enthalpy at 298.15 K (kcal/mol): -1871.224307892
Atomization free energy at 298.15 K (kcal/mol): -1721.1862784831