Molecule SMILES: C1CC2(C1)C=CC1OC21
Rotational constants A, B, C (GHz): 3.42686, 1.43887, 1.26535
Dipole moment mu (Debye): 1.8113
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1052.7199
Zero-point vibrational energy (Hartree): 0.160633
Internal energy at 0 K (Hartree): -385.863947
Internal energy at 298.15 K (Hartree): -385.856629
Enthalpy at 298.15 K (Hartree): -385.855684
Free energy at 298.15 K (Hartree): -385.895648
Heat capacity at 298.15 K (cal/mol K): 29.564
Atomization energy at 0 K (kcal/mol): -1896.6221071581
Atomization energy at 298.15 K (kcal/mol): -1908.9175185041
Atomization enthalpy at 298.15 K (kcal/mol): -1919.585799013
Atomization free energy at 298.15 K (kcal/mol): -1767.2598717901