Molecule SMILES: CC(C)(C)CC(=O)CO
Rotational constants A, B, C (GHz): 3.06301, 0.8795, 0.8248
Dipole moment mu (Debye): 2.9175
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1534.7373
Zero-point vibrational energy (Hartree): 0.202005
Internal energy at 0 K (Hartree): -425.455232
Internal energy at 298.15 K (Hartree): -425.444252
Enthalpy at 298.15 K (Hartree): -425.443308
Free energy at 298.15 K (Hartree): -425.491657
Heat capacity at 298.15 K (cal/mol K): 40.594
Atomization energy at 0 K (kcal/mol): -2130.2976736321
Atomization energy at 298.15 K (kcal/mol): -2143.8487304871
Atomization enthalpy at 298.15 K (kcal/mol): -2156.889622525
Atomization free energy at 298.15 K (kcal/mol): -1976.901843564