Molecule SMILES: CC1(C)C2C3OC3(C)C12
Rotational constants A, B, C (GHz): 3.0431, 1.35389, 1.17977
Dipole moment mu (Debye): 2.0453
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1155.9797
Zero-point vibrational energy (Hartree): 0.18045
Internal energy at 0 K (Hartree): -387.046484
Internal energy at 298.15 K (Hartree): -387.037486
Enthalpy at 298.15 K (Hartree): -387.036542
Free energy at 298.15 K (Hartree): -387.079329
Heat capacity at 298.15 K (cal/mol K): 35.378
Atomization energy at 0 K (kcal/mol): -2010.8230975771
Atomization energy at 298.15 K (kcal/mol): -2023.8413992911
Atomization enthalpy at 298.15 K (kcal/mol): -2035.696299319
Atomization free energy at 298.15 K (kcal/mol): -1868.807770733