Molecule SMILES: CC1(C)OC2C3OC2C13
Rotational constants A, B, C (GHz): 3.39847, 1.46563, 1.4047
Dipole moment mu (Debye): 1.7335
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1008.5411
Zero-point vibrational energy (Hartree): 0.158283
Internal energy at 0 K (Hartree): -422.966494
Internal energy at 298.15 K (Hartree): -422.958791
Enthalpy at 298.15 K (Hartree): -422.957847
Free energy at 298.15 K (Hartree): -422.998174
Heat capacity at 298.15 K (cal/mol K): 31.167
Atomization energy at 0 K (kcal/mol): -1824.2954198181
Atomization energy at 298.15 K (kcal/mol): -1836.3486126901
Atomization enthalpy at 298.15 K (kcal/mol): -1847.017520708
Atomization free energy at 298.15 K (kcal/mol): -1694.663983089