Molecule SMILES: CC(C)C1COC11CC1
Rotational constants A, B, C (GHz): 2.65357, 1.19026, 1.08233
Dipole moment mu (Debye): 1.7107
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1288.0002
Zero-point vibrational energy (Hartree): 0.204388
Internal energy at 0 K (Hartree): -388.261087
Internal energy at 298.15 K (Hartree): -388.251389
Enthalpy at 298.15 K (Hartree): -388.250445
Free energy at 298.15 K (Hartree): -388.295639
Heat capacity at 298.15 K (cal/mol K): 36.881
Atomization energy at 0 K (kcal/mol): -2145.14579159
Atomization energy at 298.15 K (kcal/mol): -2159.5019424921
Atomization enthalpy at 298.15 K (kcal/mol): -2172.54283453
Atomization free energy at 298.15 K (kcal/mol): -1990.8306608371