Molecule SMILES: CCC(C)(C)C(O)CO
Rotational constants A, B, C (GHz): 2.75794, 0.93707, 0.85628
Dipole moment mu (Debye): 2.4308
Isotropic polarizability alpha (Bohr^3): 84.48
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1516.4595
Zero-point vibrational energy (Hartree): 0.226363
Internal energy at 0 K (Hartree): -426.628056
Internal energy at 298.15 K (Hartree): -426.616629
Enthalpy at 298.15 K (Hartree): -426.615685
Free energy at 298.15 K (Hartree): -426.663918
Heat capacity at 298.15 K (cal/mol K): 43.14
Atomization energy at 0 K (kcal/mol): -2238.4036691341
Atomization energy at 298.15 K (kcal/mol): -2253.4513349541
Atomization enthalpy at 298.15 K (kcal/mol): -2267.678219002
Atomization free energy at 298.15 K (kcal/mol): -2071.2835897271