Molecule SMILES: C1C23CCCC12CCC3
Rotational constants A, B, C (GHz): 2.9991, 1.58154, 1.32837
Dipole moment mu (Debye): 0.2254
Isotropic polarizability alpha (Bohr^3): 87.89
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1079.5923
Zero-point vibrational energy (Hartree): 0.210145
Internal energy at 0 K (Hartree): -351.180242
Internal energy at 298.15 K (Hartree): -351.172832
Enthalpy at 298.15 K (Hartree): -351.171888
Free energy at 298.15 K (Hartree): -351.211445
Heat capacity at 298.15 K (cal/mol K): 31.818
Atomization energy at 0 K (kcal/mol): -2231.0906792481
Atomization energy at 298.15 K (kcal/mol): -2246.8831982511
Atomization enthalpy at 298.15 K (kcal/mol): -2259.924090289
Atomization free energy at 298.15 K (kcal/mol): -2074.9300445261