Molecule SMILES: CC(C)CC(C)(C)CO
Rotational constants A, B, C (GHz): 2.40026, 0.89368, 0.83668
Dipole moment mu (Debye): 1.3445
Isotropic polarizability alpha (Bohr^3): 92.19
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.336
Electronic spatial extent r2 (Bohr^2): 1621.6675
Zero-point vibrational energy (Hartree): 0.248968
Internal energy at 0 K (Hartree): -390.699439
Internal energy at 298.15 K (Hartree): -390.687399
Enthalpy at 298.15 K (Hartree): -390.686454
Free energy at 298.15 K (Hartree): -390.736183
Heat capacity at 298.15 K (cal/mol K): 44.962
Atomization energy at 0 K (kcal/mol): -2419.53037693
Atomization energy at 298.15 K (kcal/mol): -2435.9711127301
Atomization enthalpy at 298.15 K (kcal/mol): -2451.383361279
Atomization free energy at 298.15 K (kcal/mol): -2239.8488223611