Molecule SMILES: C1CC23CC=CC2C3O1
Rotational constants A, B, C (GHz): 3.80618, 1.46563, 1.24034
Dipole moment mu (Debye): 1.4511
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1038.4895
Zero-point vibrational energy (Hartree): 0.162109
Internal energy at 0 K (Hartree): -385.890194
Internal energy at 298.15 K (Hartree): -385.88327
Enthalpy at 298.15 K (Hartree): -385.882326
Free energy at 298.15 K (Hartree): -385.921185
Heat capacity at 298.15 K (cal/mol K): 28.594
Atomization energy at 0 K (kcal/mol): -1913.0923358811
Atomization energy at 298.15 K (kcal/mol): -1925.6349857731
Atomization enthalpy at 298.15 K (kcal/mol): -1936.303893791
Atomization free energy at 298.15 K (kcal/mol): -1783.2845691231