Molecule SMILES: CCC12C3C4C3C1CC24
Rotational constants A, B, C (GHz): 3.20046, 1.57902, 1.37774
Dipole moment mu (Debye): 0.2895
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1037.111
Zero-point vibrational energy (Hartree): 0.183893
Internal energy at 0 K (Hartree): -349.88885
Internal energy at 298.15 K (Hartree): -349.881372
Enthalpy at 298.15 K (Hartree): -349.880428
Free energy at 298.15 K (Hartree): -349.920645
Heat capacity at 298.15 K (cal/mol K): 30.882
Atomization energy at 0 K (kcal/mol): -2048.582196634
Atomization energy at 298.15 K (kcal/mol): -2062.5549395371
Atomization enthalpy at 298.15 K (kcal/mol): -2074.409839565
Atomization free energy at 298.15 K (kcal/mol): -1906.164009012