Molecule SMILES: CCCC(C)(C)C(C)C
Rotational constants A, B, C (GHz): 2.48162, 0.88466, 0.79892
Dipole moment mu (Debye): 0.0207
Isotropic polarizability alpha (Bohr^3): 99.24
HOMO energy (Hartree): -0.2894
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3643
Electronic spatial extent r2 (Bohr^2): 1701.6322
Zero-point vibrational energy (Hartree): 0.272484
Internal energy at 0 K (Hartree): -354.774676
Internal energy at 298.15 K (Hartree): -354.762381
Enthalpy at 298.15 K (Hartree): -354.761436
Free energy at 298.15 K (Hartree): -354.811931
Heat capacity at 298.15 K (cal/mol K): 46.267
Atomization energy at 0 K (kcal/mol): -2603.075504412
Atomization energy at 298.15 K (kcal/mol): -2621.1339584141
Atomization enthalpy at 298.15 K (kcal/mol): -2637.732198973
Atomization free energy at 298.15 K (kcal/mol): -2410.5996688421