Molecule SMILES: C1C2C3CCCCC1C23
Rotational constants A, B, C (GHz): 2.41259, 1.82807, 1.31998
Dipole moment mu (Debye): 0.1455
Isotropic polarizability alpha (Bohr^3): 87.71
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 1071.5641
Zero-point vibrational energy (Hartree): 0.210287
Internal energy at 0 K (Hartree): -351.142961
Internal energy at 298.15 K (Hartree): -351.135589
Enthalpy at 298.15 K (Hartree): -351.134645
Free energy at 298.15 K (Hartree): -351.174235
Heat capacity at 298.15 K (cal/mol K): 31.48
Atomization energy at 0 K (kcal/mol): -2207.6965162191
Atomization energy at 298.15 K (kcal/mol): -2223.5128805641
Atomization enthalpy at 298.15 K (kcal/mol): -2236.553772602
Atomization free energy at 298.15 K (kcal/mol): -2051.5804346361