Molecule SMILES: CC1CCC2(C)COC12
Rotational constants A, B, C (GHz): 2.61887, 1.46323, 1.23145
Dipole moment mu (Debye): 1.7145
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1161.8922
Zero-point vibrational energy (Hartree): 0.206721
Internal energy at 0 K (Hartree): -388.302995
Internal energy at 298.15 K (Hartree): -388.294171
Enthalpy at 298.15 K (Hartree): -388.293227
Free energy at 298.15 K (Hartree): -388.335913
Heat capacity at 298.15 K (cal/mol K): 34.827
Atomization energy at 0 K (kcal/mol): -2171.4434387621
Atomization energy at 298.15 K (kcal/mol): -2186.3480325301
Atomization enthalpy at 298.15 K (kcal/mol): -2199.388924568
Atomization free energy at 298.15 K (kcal/mol): -2016.1029583031