Molecule SMILES: CC1CC2CCCCC12
Rotational constants A, B, C (GHz): 2.76029, 1.32493, 1.0571
Dipole moment mu (Debye): 0.1008
Isotropic polarizability alpha (Bohr^3): 91.96
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3497
Electronic spatial extent r2 (Bohr^2): 1274.8433
Zero-point vibrational energy (Hartree): 0.232446
Internal energy at 0 K (Hartree): -352.373283
Internal energy at 298.15 K (Hartree): -352.364758
Enthalpy at 298.15 K (Hartree): -352.363814
Free energy at 298.15 K (Hartree): -352.405909
Heat capacity at 298.15 K (cal/mol K): 34.933
Atomization energy at 0 K (kcal/mol): -2351.8830242031
Atomization energy at 298.15 K (kcal/mol): -2368.7529761591
Atomization enthalpy at 298.15 K (kcal/mol): -2382.979860207
Atomization free energy at 298.15 K (kcal/mol): -2183.2443730161