Molecule SMILES: CC1(C)C2C3CC1(C)C23
Rotational constants A, B, C (GHz): 2.18387, 1.80719, 1.5508
Dipole moment mu (Debye): 0.2525
Isotropic polarizability alpha (Bohr^3): 88.41
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1051.9887
Zero-point vibrational energy (Hartree): 0.205047
Internal energy at 0 K (Hartree): -351.118897
Internal energy at 298.15 K (Hartree): -351.110054
Enthalpy at 298.15 K (Hartree): -351.10911
Free energy at 298.15 K (Hartree): -351.15127
Heat capacity at 298.15 K (cal/mol K): 36.164
Atomization energy at 0 K (kcal/mol): -2192.596139643
Atomization energy at 298.15 K (kcal/mol): -2207.4894382491
Atomization enthalpy at 298.15 K (kcal/mol): -2220.530330287
Atomization free energy at 298.15 K (kcal/mol): -2037.1696904511