Molecule SMILES: CCC(C)(C)C=O
Rotational constants A, B, C (GHz): 3.88855, 1.74816, 1.69232
Dipole moment mu (Debye): 2.64
Isotropic polarizability alpha (Bohr^3): 67.66
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 871.5557
Zero-point vibrational energy (Hartree): 0.16854
Internal energy at 0 K (Hartree): -310.941861
Internal energy at 298.15 K (Hartree): -310.932819
Enthalpy at 298.15 K (Hartree): -310.931874
Free energy at 298.15 K (Hartree): -310.975126
Heat capacity at 298.15 K (cal/mol K): 32.199
Atomization energy at 0 K (kcal/mol): -1752.8673253661
Atomization energy at 298.15 K (kcal/mol): -1764.079656178
Atomization enthalpy at 298.15 K (kcal/mol): -1774.749191705
Atomization free energy at 298.15 K (kcal/mol): -1629.369789112