Molecule SMILES: CCCC12CC3C(C1)C23
Rotational constants A, B, C (GHz): 4.23972, 0.94757, 0.90915
Dipole moment mu (Debye): 0.2551
Isotropic polarizability alpha (Bohr^3): 89.18
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1422.1789
Zero-point vibrational energy (Hartree): 0.206422
Internal energy at 0 K (Hartree): -351.114459
Internal energy at 298.15 K (Hartree): -351.105789
Enthalpy at 298.15 K (Hartree): -351.104845
Free energy at 298.15 K (Hartree): -351.148074
Heat capacity at 298.15 K (cal/mol K): 34.145
Atomization energy at 0 K (kcal/mol): -2189.8112547011
Atomization energy at 298.15 K (kcal/mol): -2204.8131123641
Atomization enthalpy at 298.15 K (kcal/mol): -2217.854004402
Atomization free energy at 298.15 K (kcal/mol): -2035.1641716871