Molecule SMILES: CCCC(C)C(C)O
Rotational constants A, B, C (GHz): 3.75115, 0.92643, 0.8693
Dipole moment mu (Debye): 1.451
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 1486.4879
Zero-point vibrational energy (Hartree): 0.221021
Internal energy at 0 K (Hartree): -351.418901
Internal energy at 298.15 K (Hartree): -351.408047
Enthalpy at 298.15 K (Hartree): -351.407103
Free energy at 298.15 K (Hartree): -351.454864
Heat capacity at 298.15 K (cal/mol K): 39.233
Atomization energy at 0 K (kcal/mol): -2147.6809279501
Atomization energy at 298.15 K (kcal/mol): -2162.1996036831
Atomization enthalpy at 298.15 K (kcal/mol): -2175.834119235
Atomization free energy at 298.15 K (kcal/mol): -1990.007369029