Molecule SMILES: CC12CC3CCOC1C23
Rotational constants A, B, C (GHz): 2.98852, 1.58891, 1.31632
Dipole moment mu (Debye): 1.3878
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1059.3309
Zero-point vibrational energy (Hartree): 0.184986
Internal energy at 0 K (Hartree): -387.067768
Internal energy at 298.15 K (Hartree): -387.060099
Enthalpy at 298.15 K (Hartree): -387.059155
Free energy at 298.15 K (Hartree): -387.099447
Heat capacity at 298.15 K (cal/mol K): 31.313
Atomization energy at 0 K (kcal/mol): -2024.1789991331
Atomization energy at 298.15 K (kcal/mol): -2038.0312603081
Atomization enthalpy at 298.15 K (kcal/mol): -2049.886160336
Atomization free energy at 298.15 K (kcal/mol): -1881.4319967951