Molecule SMILES: CC1(C)CCC2CC1C2
Rotational constants A, B, C (GHz): 2.45349, 1.49857, 1.4346
Dipole moment mu (Debye): 0.0809
Isotropic polarizability alpha (Bohr^3): 90.98
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3494
Electronic spatial extent r2 (Bohr^2): 1126.3032
Zero-point vibrational energy (Hartree): 0.23149
Internal energy at 0 K (Hartree): -352.36547
Internal energy at 298.15 K (Hartree): -352.356944
Enthalpy at 298.15 K (Hartree): -352.356
Free energy at 298.15 K (Hartree): -352.39762
Heat capacity at 298.15 K (cal/mol K): 35.861
Atomization energy at 0 K (kcal/mol): -2346.9802963861
Atomization energy at 298.15 K (kcal/mol): -2363.8496208331
Atomization enthalpy at 298.15 K (kcal/mol): -2378.076504881
Atomization free energy at 298.15 K (kcal/mol): -2178.0429509151