Molecule SMILES: CC1C2C1C1(C)OCC21
Rotational constants A, B, C (GHz): 2.98889, 1.38564, 1.21215
Dipole moment mu (Debye): 1.6767
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1146.4977
Zero-point vibrational energy (Hartree): 0.182112
Internal energy at 0 K (Hartree): -387.041046
Internal energy at 298.15 K (Hartree): -387.032666
Enthalpy at 298.15 K (Hartree): -387.031722
Free energy at 298.15 K (Hartree): -387.073355
Heat capacity at 298.15 K (cal/mol K): 33.44
Atomization energy at 0 K (kcal/mol): -2007.4107036351
Atomization energy at 298.15 K (kcal/mol): -2020.8168059111
Atomization enthalpy at 298.15 K (kcal/mol): -2032.671705939
Atomization free energy at 298.15 K (kcal/mol): -1865.0590319671