Molecule SMILES: CC1(C)CC2C3OC3C12
Rotational constants A, B, C (GHz): 3.07125, 1.51012, 1.34036
Dipole moment mu (Debye): 1.6362
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1057.1811
Zero-point vibrational energy (Hartree): 0.181959
Internal energy at 0 K (Hartree): -387.03408
Internal energy at 298.15 K (Hartree): -387.025954
Enthalpy at 298.15 K (Hartree): -387.02501
Free energy at 298.15 K (Hartree): -387.066009
Heat capacity at 298.15 K (cal/mol K): 33.216
Atomization energy at 0 K (kcal/mol): -2003.0394759411
Atomization energy at 298.15 K (kcal/mol): -2016.6049655031
Atomization enthalpy at 298.15 K (kcal/mol): -2028.459865531
Atomization free energy at 298.15 K (kcal/mol): -1860.4493508531