Molecule SMILES: C1C2CC3OCC=CC123
Rotational constants A, B, C (GHz): 3.11005, 1.73235, 1.25308
Dipole moment mu (Debye): 1.0991
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1017.9762
Zero-point vibrational energy (Hartree): 0.161383
Internal energy at 0 K (Hartree): -385.86631
Internal energy at 298.15 K (Hartree): -385.859231
Enthalpy at 298.15 K (Hartree): -385.858287
Free energy at 298.15 K (Hartree): -385.897515
Heat capacity at 298.15 K (cal/mol K): 29.158
Atomization energy at 0 K (kcal/mol): -1898.104910925
Atomization energy at 298.15 K (kcal/mol): -1910.5502969221
Atomization enthalpy at 298.15 K (kcal/mol): -1921.21920494
Atomization free energy at 298.15 K (kcal/mol): -1768.431431093