Molecule SMILES: COC(C)(C)C(C)C=O
Rotational constants A, B, C (GHz): 2.45179, 1.15557, 0.98119
Dipole moment mu (Debye): 2.428
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1341.9641
Zero-point vibrational energy (Hartree): 0.20079
Internal energy at 0 K (Hartree): -425.431843
Internal energy at 298.15 K (Hartree): -425.420337
Enthalpy at 298.15 K (Hartree): -425.419393
Free energy at 298.15 K (Hartree): -425.468851
Heat capacity at 298.15 K (cal/mol K): 41.195
Atomization energy at 0 K (kcal/mol): -2115.6208656311
Atomization energy at 298.15 K (kcal/mol): -2128.8418527521
Atomization enthalpy at 298.15 K (kcal/mol): -2141.88274479
Atomization free energy at 298.15 K (kcal/mol): -1962.5908733101