Molecule SMILES: CN(CC=O)C(=O)CO
Rotational constants A, B, C (GHz): 3.75429, 0.81171, 0.7094
Dipole moment mu (Debye): 3.0225
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1548.9813
Zero-point vibrational energy (Hartree): 0.144422
Internal energy at 0 K (Hartree): -476.248213
Internal energy at 298.15 K (Hartree): -476.237865
Enthalpy at 298.15 K (Hartree): -476.236921
Free energy at 298.15 K (Hartree): -476.285221
Heat capacity at 298.15 K (cal/mol K): 34.932
Atomization energy at 0 K (kcal/mol): -1715.7966036821
Atomization energy at 298.15 K (kcal/mol): -1725.300227487
Atomization enthalpy at 298.15 K (kcal/mol): -1735.3761395
Atomization free energy at 298.15 K (kcal/mol): -1595.6298852