Molecule SMILES: C1CC23OC4CC(C12)C34
Rotational constants A, B, C (GHz): 3.37157, 1.88881, 1.49518
Dipole moment mu (Debye): 1.627
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 918.9155
Zero-point vibrational energy (Hartree): 0.161721
Internal energy at 0 K (Hartree): -385.821134
Internal energy at 298.15 K (Hartree): -385.814773
Enthalpy at 298.15 K (Hartree): -385.813828
Free energy at 298.15 K (Hartree): -385.851398
Heat capacity at 298.15 K (cal/mol K): 27.541
Atomization energy at 0 K (kcal/mol): -1869.756564341
Atomization energy at 298.15 K (kcal/mol): -1882.6525018
Atomization enthalpy at 298.15 K (kcal/mol): -1893.320782309
Atomization free energy at 298.15 K (kcal/mol): -1739.49259854