Molecule SMILES: C1CC11C=CC2OC12
Rotational constants A, B, C (GHz): 4.18061, 2.01352, 1.6416
Dipole moment mu (Debye): 1.9343
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 809.015
Zero-point vibrational energy (Hartree): 0.131495
Internal energy at 0 K (Hartree): -346.574239
Internal energy at 298.15 K (Hartree): -346.567894
Enthalpy at 298.15 K (Hartree): -346.56695
Free energy at 298.15 K (Hartree): -346.604452
Heat capacity at 298.15 K (cal/mol K): 25.643
Atomization energy at 0 K (kcal/mol): -1619.018400648
Atomization energy at 298.15 K (kcal/mol): -1629.2580925101
Atomization enthalpy at 298.15 K (kcal/mol): -1638.148640022
Atomization free energy at 298.15 K (kcal/mol): -1511.220512065