Molecule SMILES: CC(=O)C(C)(C)CCO
Rotational constants A, B, C (GHz): 2.67979, 0.92607, 0.82788
Dipole moment mu (Debye): 3.7378
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1518.4446
Zero-point vibrational energy (Hartree): 0.201628
Internal energy at 0 K (Hartree): -425.445087
Internal energy at 298.15 K (Hartree): -425.433511
Enthalpy at 298.15 K (Hartree): -425.432567
Free energy at 298.15 K (Hartree): -425.482298
Heat capacity at 298.15 K (cal/mol K): 41.497
Atomization energy at 0 K (kcal/mol): -2123.9315948271
Atomization energy at 298.15 K (kcal/mol): -2137.1086563181
Atomization enthalpy at 298.15 K (kcal/mol): -2150.149548356
Atomization free energy at 298.15 K (kcal/mol): -1971.0289868331