Molecule SMILES: CCCCC(C)(C)O
Rotational constants A, B, C (GHz): 4.02094, 0.86305, 0.84686
Dipole moment mu (Debye): 1.3507
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1539.3206
Zero-point vibrational energy (Hartree): 0.220478
Internal energy at 0 K (Hartree): -351.424364
Internal energy at 298.15 K (Hartree): -351.413561
Enthalpy at 298.15 K (Hartree): -351.412617
Free energy at 298.15 K (Hartree): -351.459929
Heat capacity at 298.15 K (cal/mol K): 39.69
Atomization energy at 0 K (kcal/mol): -2151.1090096171
Atomization energy at 298.15 K (kcal/mol): -2165.6596883091
Atomization enthalpy at 298.15 K (kcal/mol): -2179.294203861
Atomization free energy at 298.15 K (kcal/mol): -1993.185702114