Molecule SMILES: C1C2C1C13CCC21CC3
Rotational constants A, B, C (GHz): 2.59383, 1.96152, 1.67577
Dipole moment mu (Debye): 0.1404
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 943.0242
Zero-point vibrational energy (Hartree): 0.184601
Internal energy at 0 K (Hartree): -349.871215
Internal energy at 298.15 K (Hartree): -349.864164
Enthalpy at 298.15 K (Hartree): -349.86322
Free energy at 298.15 K (Hartree): -349.901993
Heat capacity at 298.15 K (cal/mol K): 30.529
Atomization energy at 0 K (kcal/mol): -2037.5160754191
Atomization energy at 298.15 K (kcal/mol): -2051.7567646651
Atomization enthalpy at 298.15 K (kcal/mol): -2063.611664693
Atomization free energy at 298.15 K (kcal/mol): -1894.4597111441