Molecule SMILES: CCCC(C)CCC
Rotational constants A, B, C (GHz): 4.6801, 0.71991, 0.65613
Dipole moment mu (Debye): 0.0897
Isotropic polarizability alpha (Bohr^3): 89.88
HOMO energy (Hartree): -0.2935
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3796
Electronic spatial extent r2 (Bohr^2): 1854.9659
Zero-point vibrational energy (Hartree): 0.245049
Internal energy at 0 K (Hartree): -315.492764
Internal energy at 298.15 K (Hartree): -315.48167
Enthalpy at 298.15 K (Hartree): -315.480726
Free energy at 298.15 K (Hartree): -315.529351
Heat capacity at 298.15 K (cal/mol K): 39.753
Atomization energy at 0 K (kcal/mol): -2330.3638580661
Atomization energy at 298.15 K (kcal/mol): -2346.5096646361
Atomization enthalpy at 298.15 K (kcal/mol): -2361.330172198
Atomization free energy at 298.15 K (kcal/mol): -2159.9669266611