Molecule SMILES: CC(C)C12CC1C1OC21
Rotational constants A, B, C (GHz): 3.21476, 1.26234, 1.09478
Dipole moment mu (Debye): 1.9847
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1196.8845
Zero-point vibrational energy (Hartree): 0.180953
Internal energy at 0 K (Hartree): -387.016484
Internal energy at 298.15 K (Hartree): -387.007744
Enthalpy at 298.15 K (Hartree): -387.0068
Free energy at 298.15 K (Hartree): -387.049704
Heat capacity at 298.15 K (cal/mol K): 34.41
Atomization energy at 0 K (kcal/mol): -1991.9978275771
Atomization energy at 298.15 K (kcal/mol): -2005.1780266131
Atomization enthalpy at 298.15 K (kcal/mol): -2017.032926641
Atomization free energy at 298.15 K (kcal/mol): -1850.2178166081