Molecule SMILES: CC12CC3CC(=CC1)C23
Rotational constants A, B, C (GHz): 2.87629, 1.85884, 1.41949
Dipole moment mu (Debye): 0.7205
Isotropic polarizability alpha (Bohr^3): 87.81
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 994.6906
Zero-point vibrational energy (Hartree): 0.184215
Internal energy at 0 K (Hartree): -349.912446
Internal energy at 298.15 K (Hartree): -349.905143
Enthalpy at 298.15 K (Hartree): -349.904199
Free energy at 298.15 K (Hartree): -349.94339
Heat capacity at 298.15 K (cal/mol K): 31.191
Atomization energy at 0 K (kcal/mol): -2063.388898998
Atomization energy at 298.15 K (kcal/mol): -2077.4714559761
Atomization enthalpy at 298.15 K (kcal/mol): -2089.326356004
Atomization free energy at 298.15 K (kcal/mol): -1920.4367012171