Molecule SMILES: C1CC11CC2COC1C2
Rotational constants A, B, C (GHz): 3.07897, 1.54081, 1.44264
Dipole moment mu (Debye): 1.5699
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1021.5351
Zero-point vibrational energy (Hartree): 0.185731
Internal energy at 0 K (Hartree): -387.090269
Internal energy at 298.15 K (Hartree): -387.083067
Enthalpy at 298.15 K (Hartree): -387.082123
Free energy at 298.15 K (Hartree): -387.121667
Heat capacity at 298.15 K (cal/mol K): 30.149
Atomization energy at 0 K (kcal/mol): -2038.298579142
Atomization energy at 298.15 K (kcal/mol): -2052.4438870201
Atomization enthalpy at 298.15 K (kcal/mol): -2064.298787048
Atomization free energy at 298.15 K (kcal/mol): -1895.3752467751