Molecule SMILES: CC1(C)CC2CCCC12
Rotational constants A, B, C (GHz): 2.80319, 1.29419, 1.16567
Dipole moment mu (Debye): 0.0759
Isotropic polarizability alpha (Bohr^3): 91.73
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3458
Electronic spatial extent r2 (Bohr^2): 1239.3707
Zero-point vibrational energy (Hartree): 0.230678
Internal energy at 0 K (Hartree): -352.37101
Internal energy at 298.15 K (Hartree): -352.36205
Enthalpy at 298.15 K (Hartree): -352.361106
Free energy at 298.15 K (Hartree): -352.404492
Heat capacity at 298.15 K (cal/mol K): 36.29
Atomization energy at 0 K (kcal/mol): -2350.4566962461
Atomization energy at 298.15 K (kcal/mol): -2367.0536817871
Atomization enthalpy at 298.15 K (kcal/mol): -2381.280565835
Atomization free energy at 298.15 K (kcal/mol): -2182.3551927631