Molecule SMILES: CC(CO)COCC=O
Rotational constants A, B, C (GHz): 5.95331, 0.51798, 0.49429
Dipole moment mu (Debye): 3.6447
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 2163.3485
Zero-point vibrational energy (Hartree): 0.177968
Internal energy at 0 K (Hartree): -461.353488
Internal energy at 298.15 K (Hartree): -461.342126
Enthalpy at 298.15 K (Hartree): -461.341182
Free energy at 298.15 K (Hartree): -461.391774
Heat capacity at 298.15 K (cal/mol K): 38.181
Atomization energy at 0 K (kcal/mol): -1930.1191650871
Atomization energy at 298.15 K (kcal/mol): -1941.6527805071
Atomization enthalpy at 298.15 K (kcal/mol): -1953.5076805351
Atomization free energy at 298.15 K (kcal/mol): -1791.006067368