Molecule SMILES: CCC1C=CC2CC12C
Rotational constants A, B, C (GHz): 2.46982, 1.36951, 1.0666
Dipole moment mu (Debye): 0.27
Isotropic polarizability alpha (Bohr^3): 90.69
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1264.603
Zero-point vibrational energy (Hartree): 0.206041
Internal energy at 0 K (Hartree): -351.163825
Internal energy at 298.15 K (Hartree): -351.154677
Enthalpy at 298.15 K (Hartree): -351.153733
Free energy at 298.15 K (Hartree): -351.197335
Heat capacity at 298.15 K (cal/mol K): 35.906
Atomization energy at 0 K (kcal/mol): -2220.788863995
Atomization energy at 298.15 K (kcal/mol): -2235.4907723561
Atomization enthalpy at 298.15 K (kcal/mol): -2248.531664394
Atomization free energy at 298.15 K (kcal/mol): -2066.0758925361