Molecule SMILES: CC1OC(C)C(C)C1C
Rotational constants A, B, C (GHz): 2.2244, 1.42485, 1.09979
Dipole moment mu (Debye): 1.3378
Isotropic polarizability alpha (Bohr^3): 88.24
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1278.0029
Zero-point vibrational energy (Hartree): 0.228299
Internal energy at 0 K (Hartree): -389.515291
Internal energy at 298.15 K (Hartree): -389.505042
Enthalpy at 298.15 K (Hartree): -389.504098
Free energy at 298.15 K (Hartree): -389.549834
Heat capacity at 298.15 K (cal/mol K): 39.443
Atomization energy at 0 K (kcal/mol): -2304.318469512
Atomization energy at 298.15 K (kcal/mol): -2320.105968443
Atomization enthalpy at 298.15 K (kcal/mol): -2334.332852491
Atomization free energy at 298.15 K (kcal/mol): -2136.626729406