Molecule SMILES: CC1CC23CCC2(C1)O3
Rotational constants A, B, C (GHz): 3.5787, 1.29897, 1.19697
Dipole moment mu (Debye): 1.9566
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1144.9341
Zero-point vibrational energy (Hartree): 0.183724
Internal energy at 0 K (Hartree): -387.066533
Internal energy at 298.15 K (Hartree): -387.058639
Enthalpy at 298.15 K (Hartree): -387.057695
Free energy at 298.15 K (Hartree): -387.098443
Heat capacity at 298.15 K (cal/mol K): 32.171
Atomization energy at 0 K (kcal/mol): -2023.4040255181
Atomization energy at 298.15 K (kcal/mol): -2037.1150971681
Atomization enthalpy at 298.15 K (kcal/mol): -2048.969997196
Atomization free energy at 298.15 K (kcal/mol): -1880.801977759