Molecule SMILES: C1C2C1C13CC21CCC3
Rotational constants A, B, C (GHz): 3.53367, 1.53469, 1.43852
Dipole moment mu (Debye): 0.4553
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.1893
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1012.0983
Zero-point vibrational energy (Hartree): 0.185216
Internal energy at 0 K (Hartree): -349.891048
Internal energy at 298.15 K (Hartree): -349.884021
Enthalpy at 298.15 K (Hartree): -349.883077
Free energy at 298.15 K (Hartree): -349.92181
Heat capacity at 298.15 K (cal/mol K): 30.538
Atomization energy at 0 K (kcal/mol): -2049.9614614161
Atomization energy at 298.15 K (kcal/mol): -2064.2172108781
Atomization enthalpy at 298.15 K (kcal/mol): -2076.072110906
Atomization free energy at 298.15 K (kcal/mol): -1906.8950569971