Molecule SMILES: CCC(C)C1OC1(C)C
Rotational constants A, B, C (GHz): 3.00896, 0.85831, 0.81474
Dipole moment mu (Debye): 1.6668
Isotropic polarizability alpha (Bohr^3): 89.83
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3359
Electronic spatial extent r2 (Bohr^2): 1625.9761
Zero-point vibrational energy (Hartree): 0.225524
Internal energy at 0 K (Hartree): -389.495824
Internal energy at 298.15 K (Hartree): -389.484432
Enthalpy at 298.15 K (Hartree): -389.483488
Free energy at 298.15 K (Hartree): -389.532297
Heat capacity at 298.15 K (cal/mol K): 41.767
Atomization energy at 0 K (kcal/mol): -2292.1027518091
Atomization energy at 298.15 K (kcal/mol): -2307.1730079531
Atomization enthalpy at 298.15 K (kcal/mol): -2321.399892001
Atomization free energy at 298.15 K (kcal/mol): -2125.6221040731