Molecule SMILES: CCCC(CCC)CO
Rotational constants A, B, C (GHz): 1.58527, 0.86043, 0.59129
Dipole moment mu (Debye): 1.329
Isotropic polarizability alpha (Bohr^3): 93.62
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3398
Electronic spatial extent r2 (Bohr^2): 2022.2227
Zero-point vibrational energy (Hartree): 0.249937
Internal energy at 0 K (Hartree): -390.701667
Internal energy at 298.15 K (Hartree): -390.689404
Enthalpy at 298.15 K (Hartree): -390.68846
Free energy at 298.15 K (Hartree): -390.740378
Heat capacity at 298.15 K (cal/mol K): 43.447
Atomization energy at 0 K (kcal/mol): -2420.928466982
Atomization energy at 298.15 K (kcal/mol): -2437.2292682751
Atomization enthalpy at 298.15 K (kcal/mol): -2452.642144333
Atomization free energy at 298.15 K (kcal/mol): -2242.4812226161