Molecule SMILES: CCC(C)CC(C)CC
Rotational constants A, B, C (GHz): 2.74388, 0.6878, 0.64235
Dipole moment mu (Debye): 0.0672
Isotropic polarizability alpha (Bohr^3): 100.12
HOMO energy (Hartree): -0.2931
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3736
Electronic spatial extent r2 (Bohr^2): 2011.0387
Zero-point vibrational energy (Hartree): 0.273031
Internal energy at 0 K (Hartree): -354.779245
Internal energy at 298.15 K (Hartree): -354.766812
Enthalpy at 298.15 K (Hartree): -354.765868
Free energy at 298.15 K (Hartree): -354.817735
Heat capacity at 298.15 K (cal/mol K): 45.279
Atomization energy at 0 K (kcal/mol): -2605.942593033
Atomization energy at 298.15 K (kcal/mol): -2623.9144507931
Atomization enthalpy at 298.15 K (kcal/mol): -2640.513318861
Atomization free energy at 298.15 K (kcal/mol): -2414.2417310781