Molecule SMILES: CC1C2CCC1(C)CO2
Rotational constants A, B, C (GHz): 2.05407, 1.87722, 1.50636
Dipole moment mu (Debye): 1.6655
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1055.4044
Zero-point vibrational energy (Hartree): 0.207928
Internal energy at 0 K (Hartree): -388.314852
Internal energy at 298.15 K (Hartree): -388.306482
Enthalpy at 298.15 K (Hartree): -388.305538
Free energy at 298.15 K (Hartree): -388.346942
Heat capacity at 298.15 K (cal/mol K): 34.192
Atomization energy at 0 K (kcal/mol): -2178.883812975
Atomization energy at 298.15 K (kcal/mol): -2194.0732958291
Atomization enthalpy at 298.15 K (kcal/mol): -2207.114187867
Atomization free energy at 298.15 K (kcal/mol): -2023.0237550641