Molecule SMILES: CCC1C2C3CC2C13
Rotational constants A, B, C (GHz): 5.88301, 1.32193, 1.31101
Dipole moment mu (Debye): 0.0976
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.3728
Electronic spatial extent r2 (Bohr^2): 1040.5366
Zero-point vibrational energy (Hartree): 0.178011
Internal energy at 0 K (Hartree): -311.79713
Internal energy at 298.15 K (Hartree): -311.78992
Enthalpy at 298.15 K (Hartree): -311.788976
Free energy at 298.15 K (Hartree): -311.828573
Heat capacity at 298.15 K (cal/mol K): 28.53
Atomization energy at 0 K (kcal/mol): -1894.875122102
Atomization energy at 298.15 K (kcal/mol): -1908.1268571641
Atomization enthalpy at 298.15 K (kcal/mol): -1919.389388696
Atomization free energy at 298.15 K (kcal/mol): -1761.3631697171