Molecule SMILES: CC(C)(C)C1OC2CC12
Rotational constants A, B, C (GHz): 2.83979, 1.25842, 1.17434
Dipole moment mu (Debye): 1.4933
Isotropic polarizability alpha (Bohr^3): 84.64
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1213.6851
Zero-point vibrational energy (Hartree): 0.204114
Internal energy at 0 K (Hartree): -388.253785
Internal energy at 298.15 K (Hartree): -388.244332
Enthalpy at 298.15 K (Hartree): -388.243387
Free energy at 298.15 K (Hartree): -388.287367
Heat capacity at 298.15 K (cal/mol K): 37.282
Atomization energy at 0 K (kcal/mol): -2140.563720872
Atomization energy at 298.15 K (kcal/mol): -2155.0736114791
Atomization enthalpy at 298.15 K (kcal/mol): -2168.113876008
Atomization free energy at 298.15 K (kcal/mol): -1985.6399063891