Molecule SMILES: CC1OC2(C)CC1(C)C2
Rotational constants A, B, C (GHz): 2.52542, 1.56972, 1.20041
Dipole moment mu (Debye): 1.4259
Isotropic polarizability alpha (Bohr^3): 85.8
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1162.9378
Zero-point vibrational energy (Hartree): 0.204902
Internal energy at 0 K (Hartree): -388.294952
Internal energy at 298.15 K (Hartree): -388.285797
Enthalpy at 298.15 K (Hartree): -388.284853
Free energy at 298.15 K (Hartree): -388.32779
Heat capacity at 298.15 K (cal/mol K): 36.688
Atomization energy at 0 K (kcal/mol): -2166.3963838751
Atomization energy at 298.15 K (kcal/mol): -2181.093272164
Atomization enthalpy at 298.15 K (kcal/mol): -2194.134164202
Atomization free energy at 298.15 K (kcal/mol): -2011.005702696