Molecule SMILES: CC(CC(C)(C)O)C=O
Rotational constants A, B, C (GHz): 2.65845, 0.89583, 0.81002
Dipole moment mu (Debye): 3.4147
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1542.7919
Zero-point vibrational energy (Hartree): 0.20122
Internal energy at 0 K (Hartree): -425.446214
Internal energy at 298.15 K (Hartree): -425.434812
Enthalpy at 298.15 K (Hartree): -425.433868
Free energy at 298.15 K (Hartree): -425.48339
Heat capacity at 298.15 K (cal/mol K): 41.407
Atomization energy at 0 K (kcal/mol): -2124.6387974701
Atomization energy at 298.15 K (kcal/mol): -2137.9250455271
Atomization enthalpy at 298.15 K (kcal/mol): -2150.9659375651
Atomization free energy at 298.15 K (kcal/mol): -1971.7142266611