Molecule SMILES: CC1C2CC1(CO)CO2
Rotational constants A, B, C (GHz): 2.30048, 1.55767, 1.1539
Dipole moment mu (Debye): 2.9463
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1144.7427
Zero-point vibrational energy (Hartree): 0.182856
Internal energy at 0 K (Hartree): -424.197253
Internal energy at 298.15 K (Hartree): -424.188495
Enthalpy at 298.15 K (Hartree): -424.187551
Free energy at 298.15 K (Hartree): -424.230448
Heat capacity at 298.15 K (cal/mol K): 33.925
Atomization energy at 0 K (kcal/mol): -1968.7561492351
Atomization energy at 298.15 K (kcal/mol): -1981.9244256001
Atomization enthalpy at 298.15 K (kcal/mol): -1993.779325628
Atomization free energy at 298.15 K (kcal/mol): -1826.7044268691