Molecule SMILES: CC12CC1C=CC1OC21
Rotational constants A, B, C (GHz): 2.60176, 1.79958, 1.37819
Dipole moment mu (Debye): 1.8785
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1003.1945
Zero-point vibrational energy (Hartree): 0.160619
Internal energy at 0 K (Hartree): -385.877263
Internal energy at 298.15 K (Hartree): -385.869779
Enthalpy at 298.15 K (Hartree): -385.868835
Free energy at 298.15 K (Hartree): -385.908687
Heat capacity at 298.15 K (cal/mol K): 30.629
Atomization energy at 0 K (kcal/mol): -1904.9780170021
Atomization energy at 298.15 K (kcal/mol): -1917.1692618541
Atomization enthalpy at 298.15 K (kcal/mol): -1927.838169872
Atomization free energy at 298.15 K (kcal/mol): -1775.4419616411