Molecule SMILES: CCC(C)(C)C1OC1C
Rotational constants A, B, C (GHz): 2.83513, 1.00143, 0.93891
Dipole moment mu (Debye): 1.6235
Isotropic polarizability alpha (Bohr^3): 89.17
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1454.4486
Zero-point vibrational energy (Hartree): 0.226289
Internal energy at 0 K (Hartree): -389.481325
Internal energy at 298.15 K (Hartree): -389.470271
Enthalpy at 298.15 K (Hartree): -389.469327
Free energy at 298.15 K (Hartree): -389.517131
Heat capacity at 298.15 K (cal/mol K): 41.424
Atomization energy at 0 K (kcal/mol): -2283.0044988181
Atomization energy at 298.15 K (kcal/mol): -2298.2868530041
Atomization enthalpy at 298.15 K (kcal/mol): -2312.513737052
Atomization free energy at 298.15 K (kcal/mol): -2116.1053025791