Molecule SMILES: NC(=O)CC(O)C=O
Rotational constants A, B, C (GHz): 4.97752, 1.118, 0.95447
Dipole moment mu (Debye): 1.809
Isotropic polarizability alpha (Bohr^3): 59.58
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1140.3749
Zero-point vibrational energy (Hartree): 0.11732
Internal energy at 0 K (Hartree): -436.979509
Internal energy at 298.15 K (Hartree): -436.971033
Enthalpy at 298.15 K (Hartree): -436.970089
Free energy at 298.15 K (Hartree): -437.013236
Heat capacity at 298.15 K (cal/mol K): 30.087
Atomization energy at 0 K (kcal/mol): -1451.373096208
Atomization energy at 298.15 K (kcal/mol): -1459.38513112
Atomization enthalpy at 298.15 K (kcal/mol): -1467.682682627
Atomization free energy at 298.15 K (kcal/mol): -1351.645600874