Molecule SMILES: CC(C)C1(C)OCC1=O
Rotational constants A, B, C (GHz): 2.23172, 1.42309, 1.1777
Dipole moment mu (Debye): 1.0618
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1185.8006
Zero-point vibrational energy (Hartree): 0.179322
Internal energy at 0 K (Hartree): -424.23737
Internal energy at 298.15 K (Hartree): -424.227295
Enthalpy at 298.15 K (Hartree): -424.226351
Free energy at 298.15 K (Hartree): -424.272023
Heat capacity at 298.15 K (cal/mol K): 37.177
Atomization energy at 0 K (kcal/mol): -1993.9299277881
Atomization energy at 298.15 K (kcal/mol): -2006.2717748001
Atomization enthalpy at 298.15 K (kcal/mol): -2018.1266748281
Atomization free energy at 298.15 K (kcal/mol): -1852.793113544