Molecule SMILES: CC(C)C(=O)OC
Rotational constants A, B, C (GHz): 4.7065, 1.78562, 1.47366
Dipole moment mu (Debye): 1.6828
Isotropic polarizability alpha (Bohr^3): 60.96
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 886.71
Zero-point vibrational energy (Hartree): 0.14624
Internal energy at 0 K (Hartree): -346.89917
Internal energy at 298.15 K (Hartree): -346.890403
Enthalpy at 298.15 K (Hartree): -346.889459
Free energy at 298.15 K (Hartree): -346.932979
Heat capacity at 298.15 K (cal/mol K): 29.771
Atomization energy at 0 K (kcal/mol): -1589.7451057981
Atomization energy at 298.15 K (kcal/mol): -1599.352268588
Atomization enthalpy at 298.15 K (kcal/mol): -1608.836439614
Atomization free energy at 298.15 K (kcal/mol): -1479.70387254