Molecule SMILES: CCOCC(=O)NC=O
Rotational constants A, B, C (GHz): 6.60704, 0.60413, 0.55934
Dipole moment mu (Debye): 6.4267
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1938.2133
Zero-point vibrational energy (Hartree): 0.144308
Internal energy at 0 K (Hartree): -476.256006
Internal energy at 298.15 K (Hartree): -476.245557
Enthalpy at 298.15 K (Hartree): -476.244613
Free energy at 298.15 K (Hartree): -476.293954
Heat capacity at 298.15 K (cal/mol K): 34.519
Atomization energy at 0 K (kcal/mol): -1720.6867813191
Atomization energy at 298.15 K (kcal/mol): -1730.1270267151
Atomization enthalpy at 298.15 K (kcal/mol): -1740.2029387281
Atomization free energy at 298.15 K (kcal/mol): -1601.1099212971