Molecule SMILES: CC1C2CCCCC12C
Rotational constants A, B, C (GHz): 1.9791, 1.53988, 1.3161
Dipole moment mu (Debye): 0.1005
Isotropic polarizability alpha (Bohr^3): 92.12
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1202.586
Zero-point vibrational energy (Hartree): 0.230809
Internal energy at 0 K (Hartree): -352.370559
Internal energy at 298.15 K (Hartree): -352.361225
Enthalpy at 298.15 K (Hartree): -352.360281
Free energy at 298.15 K (Hartree): -352.403975
Heat capacity at 298.15 K (cal/mol K): 37.047
Atomization energy at 0 K (kcal/mol): -2350.1736896871
Atomization energy at 298.15 K (kcal/mol): -2366.5359868621
Atomization enthalpy at 298.15 K (kcal/mol): -2380.76287091
Atomization free energy at 298.15 K (kcal/mol): -2182.0307706101