Molecule SMILES: CC12CCC3CC1C2C3
Rotational constants A, B, C (GHz): 2.65635, 1.72328, 1.47434
Dipole moment mu (Debye): 0.0837
Isotropic polarizability alpha (Bohr^3): 87.81
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 1039.9197
Zero-point vibrational energy (Hartree): 0.209892
Internal energy at 0 K (Hartree): -351.186619
Internal energy at 298.15 K (Hartree): -351.17899
Enthalpy at 298.15 K (Hartree): -351.178046
Free energy at 298.15 K (Hartree): -351.218155
Heat capacity at 298.15 K (cal/mol K): 32.035
Atomization energy at 0 K (kcal/mol): -2235.0923041411
Atomization energy at 298.15 K (kcal/mol): -2250.7473986731
Atomization enthalpy at 298.15 K (kcal/mol): -2263.788290711
Atomization free energy at 298.15 K (kcal/mol): -2079.1406299161