Molecule SMILES: NC(=O)CC(CO)C=O
Rotational constants A, B, C (GHz): 2.54169, 1.01881, 0.79383
Dipole moment mu (Debye): 1.7705
Isotropic polarizability alpha (Bohr^3): 69
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1416.5672
Zero-point vibrational energy (Hartree): 0.145904
Internal energy at 0 K (Hartree): -476.260648
Internal energy at 298.15 K (Hartree): -476.250632
Enthalpy at 298.15 K (Hartree): -476.249688
Free energy at 298.15 K (Hartree): -476.296753
Heat capacity at 298.15 K (cal/mol K): 35.272
Atomization energy at 0 K (kcal/mol): -1723.5996780971
Atomization energy at 298.15 K (kcal/mol): -1733.3116348901
Atomization enthalpy at 298.15 K (kcal/mol): -1743.387546903
Atomization free energy at 298.15 K (kcal/mol): -1602.8663189881