Molecule SMILES: CC1(CC12CCCC2)C
Rotational constants A, B, C (GHz): 2.83507, 1.2106, 1.03771
Dipole moment mu (Debye): 0.1378
Isotropic polarizability alpha (Bohr^3): 92.85
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1319.9703
Zero-point vibrational energy (Hartree): 0.229541
Internal energy at 0 K (Hartree): -352.371171
Internal energy at 298.15 K (Hartree): -352.361556
Enthalpy at 298.15 K (Hartree): -352.360612
Free energy at 298.15 K (Hartree): -352.405639
Heat capacity at 298.15 K (cal/mol K): 37.727
Atomization energy at 0 K (kcal/mol): -2350.557725195
Atomization energy at 298.15 K (kcal/mol): -2366.7436923411
Atomization enthalpy at 298.15 K (kcal/mol): -2380.970576389
Atomization free energy at 298.15 K (kcal/mol): -2183.0749455861