Molecule SMILES: C1CCC=CC=CCC1
Rotational constants A, B, C (GHz): 1.99213, 1.68815, 1.06153
Dipole moment mu (Debye): 0.3266
Isotropic polarizability alpha (Bohr^3): 93.39
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1225.8756
Zero-point vibrational energy (Hartree): 0.208247
Internal energy at 0 K (Hartree): -351.164109
Internal energy at 298.15 K (Hartree): -351.155412
Enthalpy at 298.15 K (Hartree): -351.154468
Free energy at 298.15 K (Hartree): -351.197187
Heat capacity at 298.15 K (cal/mol K): 34.475
Atomization energy at 0 K (kcal/mol): -2220.967076551
Atomization energy at 298.15 K (kcal/mol): -2235.9519914711
Atomization enthalpy at 298.15 K (kcal/mol): -2248.992883509
Atomization free energy at 298.15 K (kcal/mol): -2065.983021204