Molecule SMILES: C1C=CC2CCCCC12
Rotational constants A, B, C (GHz): 3.07552, 1.40442, 1.02989
Dipole moment mu (Debye): 0.2312
Isotropic polarizability alpha (Bohr^3): 90.24
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1215.4896
Zero-point vibrational energy (Hartree): 0.210206
Internal energy at 0 K (Hartree): -351.190888
Internal energy at 298.15 K (Hartree): -351.183364
Enthalpy at 298.15 K (Hartree): -351.182419
Free energy at 298.15 K (Hartree): -351.222425
Heat capacity at 298.15 K (cal/mol K): 31.804
Atomization energy at 0 K (kcal/mol): -2237.771140062
Atomization energy at 298.15 K (kcal/mol): -2253.4921230391
Atomization enthalpy at 298.15 K (kcal/mol): -2266.532387568
Atomization free energy at 298.15 K (kcal/mol): -2081.820093346