Molecule SMILES: CC1C2CC=CC(C)C12
Rotational constants A, B, C (GHz): 2.05017, 1.74141, 1.3167
Dipole moment mu (Debye): 0.2612
Isotropic polarizability alpha (Bohr^3): 90.36
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1130.5187
Zero-point vibrational energy (Hartree): 0.207436
Internal energy at 0 K (Hartree): -351.164026
Internal energy at 298.15 K (Hartree): -351.155204
Enthalpy at 298.15 K (Hartree): -351.154259
Free energy at 298.15 K (Hartree): -351.196905
Heat capacity at 298.15 K (cal/mol K): 35.048
Atomization energy at 0 K (kcal/mol): -2220.914993304
Atomization energy at 298.15 K (kcal/mol): -2235.8214695991
Atomization enthalpy at 298.15 K (kcal/mol): -2248.861734128
Atomization free energy at 298.15 K (kcal/mol): -2065.8060636661