Molecule SMILES: CCC(C)(C)C1COC1
Rotational constants A, B, C (GHz): 2.87297, 1.03115, 0.94287
Dipole moment mu (Debye): 1.9609
Isotropic polarizability alpha (Bohr^3): 87.73
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1415.8462
Zero-point vibrational energy (Hartree): 0.227386
Internal energy at 0 K (Hartree): -389.475841
Internal energy at 298.15 K (Hartree): -389.465171
Enthalpy at 298.15 K (Hartree): -389.464227
Free energy at 298.15 K (Hartree): -389.511837
Heat capacity at 298.15 K (cal/mol K): 39.624
Atomization energy at 0 K (kcal/mol): -2279.5632394621
Atomization energy at 298.15 K (kcal/mol): -2295.0865571041
Atomization enthalpy at 298.15 K (kcal/mol): -2309.313441152
Atomization free energy at 298.15 K (kcal/mol): -2112.7832699331