Molecule SMILES: CCC(C)(CC)CC
Rotational constants A, B, C (GHz): 2.32054, 1.52076, 1.20636
Dipole moment mu (Debye): 0.0443
Isotropic polarizability alpha (Bohr^3): 87.79
HOMO energy (Hartree): -0.2937
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3656
Electronic spatial extent r2 (Bohr^2): 1217.1339
Zero-point vibrational energy (Hartree): 0.244656
Internal energy at 0 K (Hartree): -315.487757
Internal energy at 298.15 K (Hartree): -315.476831
Enthalpy at 298.15 K (Hartree): -315.475887
Free energy at 298.15 K (Hartree): -315.522949
Heat capacity at 298.15 K (cal/mol K): 40.785
Atomization energy at 0 K (kcal/mol): -2327.221920503
Atomization energy at 298.15 K (kcal/mol): -2343.4731485851
Atomization enthalpy at 298.15 K (kcal/mol): -2358.293656147
Atomization free energy at 298.15 K (kcal/mol): -2155.949614043