Molecule SMILES: CCC(C)(C)OC1CC1
Rotational constants A, B, C (GHz): 2.33695, 1.09748, 0.97194
Dipole moment mu (Debye): 1.0234
Isotropic polarizability alpha (Bohr^3): 89.35
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1429.9797
Zero-point vibrational energy (Hartree): 0.225867
Internal energy at 0 K (Hartree): -389.479496
Internal energy at 298.15 K (Hartree): -389.468574
Enthalpy at 298.15 K (Hartree): -389.46763
Free energy at 298.15 K (Hartree): -389.515465
Heat capacity at 298.15 K (cal/mol K): 41.27
Atomization energy at 0 K (kcal/mol): -2281.856784857
Atomization energy at 298.15 K (kcal/mol): -2297.2219702311
Atomization enthalpy at 298.15 K (kcal/mol): -2311.448854279
Atomization free energy at 298.15 K (kcal/mol): -2115.0598725851