Molecule SMILES: CC1(C)C2OC3C2C13O
Rotational constants A, B, C (GHz): 2.1911, 1.94487, 1.52602
Dipole moment mu (Debye): 0.8616
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 975.1399
Zero-point vibrational energy (Hartree): 0.157192
Internal energy at 0 K (Hartree): -422.956038
Internal energy at 298.15 K (Hartree): -422.947584
Enthalpy at 298.15 K (Hartree): -422.94664
Free energy at 298.15 K (Hartree): -422.98823
Heat capacity at 298.15 K (cal/mol K): 33.59
Atomization energy at 0 K (kcal/mol): -1817.734185714
Atomization energy at 298.15 K (kcal/mol): -1829.316119327
Atomization enthalpy at 298.15 K (kcal/mol): -1839.985027345
Atomization free energy at 298.15 K (kcal/mol): -1688.424033593