Molecule SMILES: C1CC2CCC=CC2C1
Rotational constants A, B, C (GHz): 3.08388, 1.38931, 1.02302
Dipole moment mu (Debye): 0.2369
Isotropic polarizability alpha (Bohr^3): 90.57
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1227.6174
Zero-point vibrational energy (Hartree): 0.210088
Internal energy at 0 K (Hartree): -351.190614
Internal energy at 298.15 K (Hartree): -351.182752
Enthalpy at 298.15 K (Hartree): -351.181808
Free energy at 298.15 K (Hartree): -351.222916
Heat capacity at 298.15 K (cal/mol K): 32.027
Atomization energy at 0 K (kcal/mol): -2237.599202596
Atomization energy at 298.15 K (kcal/mol): -2253.1080875311
Atomization enthalpy at 298.15 K (kcal/mol): -2266.148979569
Atomization free energy at 298.15 K (kcal/mol): -2082.1282002651