Molecule SMILES: CNC(=O)CC(O)C=O
Rotational constants A, B, C (GHz): 3.69127, 0.83922, 0.70856
Dipole moment mu (Debye): 1.7097
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1546.5684
Zero-point vibrational energy (Hartree): 0.145415
Internal energy at 0 K (Hartree): -476.263917
Internal energy at 298.15 K (Hartree): -476.253786
Enthalpy at 298.15 K (Hartree): -476.252842
Free energy at 298.15 K (Hartree): -476.300351
Heat capacity at 298.15 K (cal/mol K): 34.828
Atomization energy at 0 K (kcal/mol): -1725.651005018
Atomization energy at 298.15 K (kcal/mol): -1735.290798276
Atomization enthalpy at 298.15 K (kcal/mol): -1745.366710289
Atomization free energy at 298.15 K (kcal/mol): -1605.12409637