Molecule SMILES: CCCC(C)C(C)(C)O
Rotational constants A, B, C (GHz): 2.57961, 0.84671, 0.76231
Dipole moment mu (Debye): 1.2907
Isotropic polarizability alpha (Bohr^3): 92.4
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1708.9121
Zero-point vibrational energy (Hartree): 0.248612
Internal energy at 0 K (Hartree): -390.708754
Internal energy at 298.15 K (Hartree): -390.696606
Enthalpy at 298.15 K (Hartree): -390.695662
Free energy at 298.15 K (Hartree): -390.745979
Heat capacity at 298.15 K (cal/mol K): 45.229
Atomization energy at 0 K (kcal/mol): -2425.3756232651
Atomization energy at 298.15 K (kcal/mol): -2441.7485880931
Atomization enthalpy at 298.15 K (kcal/mol): -2457.161464151
Atomization free energy at 298.15 K (kcal/mol): -2245.995900525