Molecule SMILES: CC1(C(C1(C)C)OC)C
Rotational constants A, B, C (GHz): 1.9038, 1.35013, 1.14343
Dipole moment mu (Debye): 0.9699
Isotropic polarizability alpha (Bohr^3): 90.13
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1321.3844
Zero-point vibrational energy (Hartree): 0.224784
Internal energy at 0 K (Hartree): -389.479039
Internal energy at 298.15 K (Hartree): -389.467291
Enthalpy at 298.15 K (Hartree): -389.466347
Free energy at 298.15 K (Hartree): -389.515159
Heat capacity at 298.15 K (cal/mol K): 42.79
Atomization energy at 0 K (kcal/mol): -2281.5700132441
Atomization energy at 298.15 K (kcal/mol): -2296.416876184
Atomization enthalpy at 298.15 K (kcal/mol): -2310.643760232
Atomization free energy at 298.15 K (kcal/mol): -2114.867854831