Molecule SMILES: CC(C)(C)C(C)(O)CO
Rotational constants A, B, C (GHz): 2.25397, 1.19386, 1.15769
Dipole moment mu (Debye): 2.2494
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1294.674
Zero-point vibrational energy (Hartree): 0.225261
Internal energy at 0 K (Hartree): -426.631141
Internal energy at 298.15 K (Hartree): -426.619569
Enthalpy at 298.15 K (Hartree): -426.618624
Free energy at 298.15 K (Hartree): -426.666623
Heat capacity at 298.15 K (cal/mol K): 44.504
Atomization energy at 0 K (kcal/mol): -2240.3395343991
Atomization energy at 298.15 K (kcal/mol): -2255.2962114141
Atomization enthalpy at 298.15 K (kcal/mol): -2269.5224679531
Atomization free energy at 298.15 K (kcal/mol): -2072.9810015721