Molecule SMILES: COCC(C)(C)C(C)O
Rotational constants A, B, C (GHz): 2.65998, 0.95252, 0.85392
Dipole moment mu (Debye): 0.4666
Isotropic polarizability alpha (Bohr^3): 85.69
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1532.5752
Zero-point vibrational energy (Hartree): 0.22513
Internal energy at 0 K (Hartree): -426.622342
Internal energy at 298.15 K (Hartree): -426.610506
Enthalpy at 298.15 K (Hartree): -426.609561
Free energy at 298.15 K (Hartree): -426.658898
Heat capacity at 298.15 K (cal/mol K): 43.356
Atomization energy at 0 K (kcal/mol): -2234.8180827081
Atomization energy at 298.15 K (kcal/mol): -2249.6090973471
Atomization enthalpy at 298.15 K (kcal/mol): -2263.835353886
Atomization free energy at 298.15 K (kcal/mol): -2068.1334945471