Molecule SMILES: CC(C)(C)C(C)(C)O
Rotational constants A, B, C (GHz): 2.36123, 1.7013, 1.68563
Dipole moment mu (Debye): 1.3452
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1026.6028
Zero-point vibrational energy (Hartree): 0.219327
Internal energy at 0 K (Hartree): -351.419859
Internal energy at 298.15 K (Hartree): -351.40909
Enthalpy at 298.15 K (Hartree): -351.408145
Free energy at 298.15 K (Hartree): -351.454361
Heat capacity at 298.15 K (cal/mol K): 41.417
Atomization energy at 0 K (kcal/mol): -2148.282081572
Atomization energy at 298.15 K (kcal/mol): -2162.8540955701
Atomization enthalpy at 298.15 K (kcal/mol): -2176.487983613
Atomization free energy at 298.15 K (kcal/mol): -1989.6917320021