Molecule SMILES: CC(=O)CC(C)(C)CO
Rotational constants A, B, C (GHz): 3.07023, 0.91356, 0.84817
Dipole moment mu (Debye): 3.5361
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1482.2395
Zero-point vibrational energy (Hartree): 0.201407
Internal energy at 0 K (Hartree): -425.449856
Internal energy at 298.15 K (Hartree): -425.43836
Enthalpy at 298.15 K (Hartree): -425.437416
Free energy at 298.15 K (Hartree): -425.486742
Heat capacity at 298.15 K (cal/mol K): 41.435
Atomization energy at 0 K (kcal/mol): -2126.9241852481
Atomization energy at 298.15 K (kcal/mol): -2140.151447459
Atomization enthalpy at 298.15 K (kcal/mol): -2153.192339497
Atomization free energy at 298.15 K (kcal/mol): -1973.817636829