Molecule SMILES: C(C=O)NCC(=O)C=O
Rotational constants A, B, C (GHz): 4.61395, 0.63884, 0.60411
Dipole moment mu (Debye): 2.3629
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.1085
HOMO-LUMO gap (Hartree): 0.1344
Electronic spatial extent r2 (Bohr^2): 1755.6929
Zero-point vibrational energy (Hartree): 0.120092
Internal energy at 0 K (Hartree): -475.025727
Internal energy at 298.15 K (Hartree): -475.015753
Enthalpy at 298.15 K (Hartree): -475.014809
Free energy at 298.15 K (Hartree): -475.06293
Heat capacity at 298.15 K (cal/mol K): 32.792
Atomization energy at 0 K (kcal/mol): -1576.5272562221
Atomization energy at 298.15 K (kcal/mol): -1584.488462905
Atomization enthalpy at 298.15 K (kcal/mol): -1593.378382908
Atomization free energy at 298.15 K (kcal/mol): -1469.853863767