Molecule SMILES: CC(C)(C)CC1COC1
Rotational constants A, B, C (GHz): 3.17779, 0.86589, 0.8237
Dipole moment mu (Debye): 2.0196
Isotropic polarizability alpha (Bohr^3): 88.33
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1562.6267
Zero-point vibrational energy (Hartree): 0.227253
Internal energy at 0 K (Hartree): -389.478775
Internal energy at 298.15 K (Hartree): -389.468224
Enthalpy at 298.15 K (Hartree): -389.467279
Free energy at 298.15 K (Hartree): -389.514556
Heat capacity at 298.15 K (cal/mol K): 39.483
Atomization energy at 0 K (kcal/mol): -2281.404350868
Atomization energy at 298.15 K (kcal/mol): -2297.0023420811
Atomization enthalpy at 298.15 K (kcal/mol): -2311.22859862
Atomization free energy at 298.15 K (kcal/mol): -2114.4894669041