Molecule SMILES: CC(C)C1OCC11CC1
Rotational constants A, B, C (GHz): 2.63227, 1.21248, 1.09302
Dipole moment mu (Debye): 1.6499
Isotropic polarizability alpha (Bohr^3): 85.48
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1279.6033
Zero-point vibrational energy (Hartree): 0.204494
Internal energy at 0 K (Hartree): -388.263686
Internal energy at 298.15 K (Hartree): -388.253963
Enthalpy at 298.15 K (Hartree): -388.253019
Free energy at 298.15 K (Hartree): -388.298148
Heat capacity at 298.15 K (cal/mol K): 36.757
Atomization energy at 0 K (kcal/mol): -2146.7766874811
Atomization energy at 298.15 K (kcal/mol): -2161.1171506581
Atomization enthalpy at 298.15 K (kcal/mol): -2174.158042696
Atomization free energy at 298.15 K (kcal/mol): -1992.4050809181