Molecule SMILES: CC1(C)OC1C1CO1
Rotational constants A, B, C (GHz): 4.42132, 1.44287, 1.2759
Dipole moment mu (Debye): 1.937
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 1011.4188
Zero-point vibrational energy (Hartree): 0.151472
Internal energy at 0 K (Hartree): -384.904555
Internal energy at 298.15 K (Hartree): -384.896126
Enthalpy at 298.15 K (Hartree): -384.895182
Free energy at 298.15 K (Hartree): -384.93725
Heat capacity at 298.15 K (cal/mol K): 31.023
Atomization energy at 0 K (kcal/mol): -1689.2761908151
Atomization energy at 298.15 K (kcal/mol): -1699.9846319
Atomization enthalpy at 298.15 K (kcal/mol): -1710.061171422
Atomization free energy at 298.15 K (kcal/mol): -1569.408794126