Molecule SMILES: CCC12CCC1C(C)C2
Rotational constants A, B, C (GHz): 2.7964, 1.19287, 0.99544
Dipole moment mu (Debye): 0.1747
Isotropic polarizability alpha (Bohr^3): 92.47
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 1357.6448
Zero-point vibrational energy (Hartree): 0.229053
Internal energy at 0 K (Hartree): -352.344093
Internal energy at 298.15 K (Hartree): -352.334438
Enthalpy at 298.15 K (Hartree): -352.333494
Free energy at 298.15 K (Hartree): -352.378401
Heat capacity at 298.15 K (cal/mol K): 37.524
Atomization energy at 0 K (kcal/mol): -2333.566036493
Atomization energy at 298.15 K (kcal/mol): -2349.7269032791
Atomization enthalpy at 298.15 K (kcal/mol): -2363.953787327
Atomization free energy at 298.15 K (kcal/mol): -2165.9828554441