Molecule SMILES: CC(=O)C1(C)OCC1=O
Rotational constants A, B, C (GHz): 2.19024, 1.47009, 1.33931
Dipole moment mu (Debye): 2.9798
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0523
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1074.1464
Zero-point vibrational energy (Hartree): 0.131563
Internal energy at 0 K (Hartree): -458.981121
Internal energy at 298.15 K (Hartree): -458.97156
Enthalpy at 298.15 K (Hartree): -458.970616
Free energy at 298.15 K (Hartree): -459.01608
Heat capacity at 298.15 K (cal/mol K): 33.696
Atomization energy at 0 K (kcal/mol): -1697.1407611121
Atomization energy at 298.15 K (kcal/mol): -1706.2503092651
Atomization enthalpy at 298.15 K (kcal/mol): -1715.7332252731
Atomization free energy at 298.15 K (kcal/mol): -1582.6818644941