Molecule SMILES: CC(C(C)=O)C(C)(C)O
Rotational constants A, B, C (GHz): 2.26461, 1.20639, 1.08968
Dipole moment mu (Debye): 1.3633
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1299.2103
Zero-point vibrational energy (Hartree): 0.201001
Internal energy at 0 K (Hartree): -425.458388
Internal energy at 298.15 K (Hartree): -425.44692
Enthalpy at 298.15 K (Hartree): -425.445976
Free energy at 298.15 K (Hartree): -425.494608
Heat capacity at 298.15 K (cal/mol K): 42.199
Atomization energy at 0 K (kcal/mol): -2132.2780920361
Atomization energy at 298.15 K (kcal/mol): -2145.522924499
Atomization enthalpy at 298.15 K (kcal/mol): -2158.563816537
Atomization free energy at 298.15 K (kcal/mol): -1978.7536226231