Molecule SMILES: CCC(C)(C)C(C)C
Rotational constants A, B, C (GHz): 2.76644, 1.39086, 1.20943
Dipole moment mu (Debye): 0.0842
Isotropic polarizability alpha (Bohr^3): 87.88
HOMO energy (Hartree): -0.2931
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.367
Electronic spatial extent r2 (Bohr^2): 1213.1848
Zero-point vibrational energy (Hartree): 0.244209
Internal energy at 0 K (Hartree): -315.486417
Internal energy at 298.15 K (Hartree): -315.475511
Enthalpy at 298.15 K (Hartree): -315.474567
Free energy at 298.15 K (Hartree): -315.521486
Heat capacity at 298.15 K (cal/mol K): 41.328
Atomization energy at 0 K (kcal/mol): -2326.381058443
Atomization energy at 298.15 K (kcal/mol): -2342.644836705
Atomization enthalpy at 298.15 K (kcal/mol): -2357.465344267
Atomization free energy at 298.15 K (kcal/mol): -2155.031568376