Molecule SMILES: CC1CC2CC(CO2)O1
Rotational constants A, B, C (GHz): 2.46842, 1.71724, 1.63657
Dipole moment mu (Debye): 0.955
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 984.3819
Zero-point vibrational energy (Hartree): 0.185608
Internal energy at 0 K (Hartree): -424.239301
Internal energy at 298.15 K (Hartree): -424.231767
Enthalpy at 298.15 K (Hartree): -424.230823
Free energy at 298.15 K (Hartree): -424.270858
Heat capacity at 298.15 K (cal/mol K): 30.981
Atomization energy at 0 K (kcal/mol): -1995.1416476671
Atomization energy at 298.15 K (kcal/mol): -2009.0779950481
Atomization enthalpy at 298.15 K (kcal/mol): -2020.932895076
Atomization free energy at 298.15 K (kcal/mol): -1852.0620655591