Molecule SMILES: CC(C)(C)C(C)(O)C=O
Rotational constants A, B, C (GHz): 1.95065, 1.45429, 1.29732
Dipole moment mu (Debye): 2.7262
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1183.494
Zero-point vibrational energy (Hartree): 0.2006
Internal energy at 0 K (Hartree): -425.443838
Internal energy at 298.15 K (Hartree): -425.432577
Enthalpy at 298.15 K (Hartree): -425.431632
Free energy at 298.15 K (Hartree): -425.478913
Heat capacity at 298.15 K (cal/mol K): 42.551
Atomization energy at 0 K (kcal/mol): -2123.1478360861
Atomization energy at 298.15 K (kcal/mol): -2136.5225629121
Atomization enthalpy at 298.15 K (kcal/mol): -2149.562827441
Atomization free energy at 298.15 K (kcal/mol): -1968.904868868