Molecule SMILES: CCC12C3CC1(C)OC23
Rotational constants A, B, C (GHz): 2.41696, 1.55147, 1.29444
Dipole moment mu (Debye): 1.813
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1118.0497
Zero-point vibrational energy (Hartree): 0.18147
Internal energy at 0 K (Hartree): -387.039359
Internal energy at 298.15 K (Hartree): -387.030585
Enthalpy at 298.15 K (Hartree): -387.029641
Free energy at 298.15 K (Hartree): -387.072609
Heat capacity at 298.15 K (cal/mol K): 34.02
Atomization energy at 0 K (kcal/mol): -2006.3520959521
Atomization energy at 298.15 K (kcal/mol): -2019.5109596821
Atomization enthalpy at 298.15 K (kcal/mol): -2031.36585971
Atomization free energy at 298.15 K (kcal/mol): -1864.5909102531