Molecule SMILES: CCC(C)(C)C(C)CO
Rotational constants A, B, C (GHz): 2.64273, 0.92759, 0.84444
Dipole moment mu (Debye): 1.2675
Isotropic polarizability alpha (Bohr^3): 91.82
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3376
Electronic spatial extent r2 (Bohr^2): 1570.279
Zero-point vibrational energy (Hartree): 0.249254
Internal energy at 0 K (Hartree): -390.69484
Internal energy at 298.15 K (Hartree): -390.682844
Enthalpy at 298.15 K (Hartree): -390.6819
Free energy at 298.15 K (Hartree): -390.731254
Heat capacity at 298.15 K (cal/mol K): 45.022
Atomization energy at 0 K (kcal/mol): -2416.6444630391
Atomization energy at 298.15 K (kcal/mol): -2433.1128092351
Atomization enthalpy at 298.15 K (kcal/mol): -2448.525685293
Atomization free energy at 298.15 K (kcal/mol): -2236.7558305