Molecule SMILES: CC12C3C1C1C=CC3C21
Rotational constants A, B, C (GHz): 4.12907, 1.57888, 1.45711
Dipole moment mu (Debye): 0.4948
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 962.0183
Zero-point vibrational energy (Hartree): 0.161623
Internal energy at 0 K (Hartree): -348.712502
Internal energy at 298.15 K (Hartree): -348.705823
Enthalpy at 298.15 K (Hartree): -348.704879
Free energy at 298.15 K (Hartree): -348.743051
Heat capacity at 298.15 K (cal/mol K): 28.462
Atomization energy at 0 K (kcal/mol): -1938.264859416
Atomization energy at 298.15 K (kcal/mol): -1950.9618765221
Atomization enthalpy at 298.15 K (kcal/mol): -1961.63078454
Atomization free energy at 298.15 K (kcal/mol): -1808.435757352