Molecule SMILES: CCC1CCC=CC=C1
Rotational constants A, B, C (GHz): 2.94529, 1.10105, 0.86652
Dipole moment mu (Debye): 0.6238
Isotropic polarizability alpha (Bohr^3): 95.51
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1427.3176
Zero-point vibrational energy (Hartree): 0.207479
Internal energy at 0 K (Hartree): -351.176659
Internal energy at 298.15 K (Hartree): -351.167564
Enthalpy at 298.15 K (Hartree): -351.16662
Free energy at 298.15 K (Hartree): -351.210771
Heat capacity at 298.15 K (cal/mol K): 35.178
Atomization energy at 0 K (kcal/mol): -2228.842314501
Atomization energy at 298.15 K (kcal/mol): -2243.5774808391
Atomization enthalpy at 298.15 K (kcal/mol): -2256.618372877
Atomization free energy at 298.15 K (kcal/mol): -2074.5071034601