Molecule SMILES: CC1CC2(C)CCC12C
Rotational constants A, B, C (GHz): 2.10854, 1.46618, 1.36531
Dipole moment mu (Debye): 0.16
Isotropic polarizability alpha (Bohr^3): 92.28
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1196.2458
Zero-point vibrational energy (Hartree): 0.227972
Internal energy at 0 K (Hartree): -352.350525
Internal energy at 298.15 K (Hartree): -352.340647
Enthalpy at 298.15 K (Hartree): -352.339703
Free energy at 298.15 K (Hartree): -352.384473
Heat capacity at 298.15 K (cal/mol K): 38.802
Atomization energy at 0 K (kcal/mol): -2337.602174381
Atomization energy at 298.15 K (kcal/mol): -2353.6231066601
Atomization enthalpy at 298.15 K (kcal/mol): -2367.849990708
Atomization free energy at 298.15 K (kcal/mol): -2169.7930900921