Molecule SMILES: CCC12CC1C(C)C=C2
Rotational constants A, B, C (GHz): 3.83298, 1.07063, 0.95735
Dipole moment mu (Debye): 0.2436
Isotropic polarizability alpha (Bohr^3): 91.27
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1360.5546
Zero-point vibrational energy (Hartree): 0.205978
Internal energy at 0 K (Hartree): -351.164314
Internal energy at 298.15 K (Hartree): -351.155108
Enthalpy at 298.15 K (Hartree): -351.154164
Free energy at 298.15 K (Hartree): -351.197909
Heat capacity at 298.15 K (cal/mol K): 35.985
Atomization energy at 0 K (kcal/mol): -2221.095715896
Atomization energy at 298.15 K (kcal/mol): -2235.7612287351
Atomization enthalpy at 298.15 K (kcal/mol): -2248.802120773
Atomization free energy at 298.15 K (kcal/mol): -2066.436082702