Molecule SMILES: CC(C)C1COC1(C)C
Rotational constants A, B, C (GHz): 2.43694, 1.11326, 1.09908
Dipole moment mu (Debye): 1.7101
Isotropic polarizability alpha (Bohr^3): 88.18
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1356.0104
Zero-point vibrational energy (Hartree): 0.226627
Internal energy at 0 K (Hartree): -389.48734
Internal energy at 298.15 K (Hartree): -389.476588
Enthalpy at 298.15 K (Hartree): -389.475644
Free energy at 298.15 K (Hartree): -389.522822
Heat capacity at 298.15 K (cal/mol K): 40.561
Atomization energy at 0 K (kcal/mol): -2286.7789654531
Atomization energy at 298.15 K (kcal/mol): -2302.2508273571
Atomization enthalpy at 298.15 K (kcal/mol): -2316.477711405
Atomization free energy at 298.15 K (kcal/mol): -2119.6764562981