Molecule SMILES: CC(C)(C)C1COC1
Rotational constants A, B, C (GHz): 3.24184, 1.4907, 1.3714
Dipole moment mu (Debye): 1.9104
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1048.0003
Zero-point vibrational energy (Hartree): 0.198969
Internal energy at 0 K (Hartree): -350.190627
Internal energy at 298.15 K (Hartree): -350.181385
Enthalpy at 298.15 K (Hartree): -350.180441
Free energy at 298.15 K (Hartree): -350.224274
Heat capacity at 298.15 K (cal/mol K): 34.645
Atomization energy at 0 K (kcal/mol): -2004.7795583981
Atomization energy at 298.15 K (kcal/mol): -2018.532673151
Atomization enthalpy at 298.15 K (kcal/mol): -2030.981196693
Atomization free energy at 298.15 K (kcal/mol): -1859.023650405