Molecule SMILES: C1CC2(C1)CO2
Rotational constants A, B, C (GHz): 7.69236, 3.03473, 2.71562
Dipole moment mu (Debye): 1.8101
Isotropic polarizability alpha (Bohr^3): 53.28
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3343
Electronic spatial extent r2 (Bohr^2): 531.2446
Zero-point vibrational energy (Hartree): 0.120036
Internal energy at 0 K (Hartree): -270.399529
Internal energy at 298.15 K (Hartree): -270.393975
Enthalpy at 298.15 K (Hartree): -270.393031
Free energy at 298.15 K (Hartree): -270.428396
Heat capacity at 298.15 K (cal/mol K): 20.831
Atomization energy at 0 K (kcal/mol): -1317.082405154
Atomization energy at 298.15 K (kcal/mol): -1326.040096129
Atomization enthalpy at 298.15 K (kcal/mol): -1333.745906649
Atomization free energy at 298.15 K (kcal/mol): -1226.694126267