Molecule SMILES: CC1OC23CC(C)(C2)C13
Rotational constants A, B, C (GHz): 3.09788, 1.38387, 1.19318
Dipole moment mu (Debye): 1.8139
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1144.1644
Zero-point vibrational energy (Hartree): 0.181678
Internal energy at 0 K (Hartree): -386.962515
Internal energy at 298.15 K (Hartree): -386.954188
Enthalpy at 298.15 K (Hartree): -386.953244
Free energy at 298.15 K (Hartree): -386.994713
Heat capacity at 298.15 K (cal/mol K): 33.739
Atomization energy at 0 K (kcal/mol): -1958.131794356
Atomization energy at 298.15 K (kcal/mol): -1971.571154609
Atomization enthalpy at 298.15 K (kcal/mol): -1983.426054637
Atomization free energy at 298.15 K (kcal/mol): -1815.710469189