Molecule SMILES: CC12CC3(C1)CC=CC23
Rotational constants A, B, C (GHz): 3.42655, 1.49225, 1.2743
Dipole moment mu (Debye): 0.0862
Isotropic polarizability alpha (Bohr^3): 88.63
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1075.0719
Zero-point vibrational energy (Hartree): 0.184199
Internal energy at 0 K (Hartree): -349.899809
Internal energy at 298.15 K (Hartree): -349.892378
Enthalpy at 298.15 K (Hartree): -349.891434
Free energy at 298.15 K (Hartree): -349.931015
Heat capacity at 298.15 K (cal/mol K): 31.424
Atomization energy at 0 K (kcal/mol): -2055.459067765
Atomization energy at 298.15 K (kcal/mol): -2069.4613035911
Atomization enthalpy at 298.15 K (kcal/mol): -2081.316203619
Atomization free energy at 298.15 K (kcal/mol): -1912.6712773421