Molecule SMILES: CC12CC3CC=C(C1)C23
Rotational constants A, B, C (GHz): 3.2956, 1.67424, 1.35711
Dipole moment mu (Debye): 0.7954
Isotropic polarizability alpha (Bohr^3): 88.49
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1020.2095
Zero-point vibrational energy (Hartree): 0.184212
Internal energy at 0 K (Hartree): -349.913592
Internal energy at 298.15 K (Hartree): -349.906224
Enthalpy at 298.15 K (Hartree): -349.90528
Free energy at 298.15 K (Hartree): -349.944655
Heat capacity at 298.15 K (cal/mol K): 31.207
Atomization energy at 0 K (kcal/mol): -2064.108024312
Atomization energy at 298.15 K (kcal/mol): -2078.1497932051
Atomization enthalpy at 298.15 K (kcal/mol): -2090.004693233
Atomization free energy at 298.15 K (kcal/mol): -1921.2305001021