Molecule SMILES: C1CCC=CC=CC1
Rotational constants A, B, C (GHz): 2.51559, 2.37847, 1.4357
Dipole moment mu (Debye): 0.4863
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 936.9867
Zero-point vibrational energy (Hartree): 0.180062
Internal energy at 0 K (Hartree): -311.882786
Internal energy at 298.15 K (Hartree): -311.875478
Enthalpy at 298.15 K (Hartree): -311.874534
Free energy at 298.15 K (Hartree): -311.913902
Heat capacity at 298.15 K (cal/mol K): 29.347
Atomization energy at 0 K (kcal/mol): -1948.625033006
Atomization energy at 298.15 K (kcal/mol): -1961.815272186
Atomization enthalpy at 298.15 K (kcal/mol): -1973.077803718
Atomization free energy at 298.15 K (kcal/mol): -1814.9078851781