Molecule SMILES: C1C2CC34COC23C1C4
Rotational constants A, B, C (GHz): 2.8798, 1.93044, 1.79351
Dipole moment mu (Debye): 1.6277
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 881.3329
Zero-point vibrational energy (Hartree): 0.161487
Internal energy at 0 K (Hartree): -385.793198
Internal energy at 298.15 K (Hartree): -385.786697
Enthalpy at 298.15 K (Hartree): -385.785753
Free energy at 298.15 K (Hartree): -385.823528
Heat capacity at 298.15 K (cal/mol K): 27.882
Atomization energy at 0 K (kcal/mol): -1852.2264729171
Atomization energy at 298.15 K (kcal/mol): -1865.0345591161
Atomization enthalpy at 298.15 K (kcal/mol): -1875.703467134
Atomization free energy at 298.15 K (kcal/mol): -1722.0039227101