Molecule SMILES: CC(=N)NC(=O)C=O
Rotational constants A, B, C (GHz): 3.75861, 1.40793, 1.03068
Dipole moment mu (Debye): 1.5064
Isotropic polarizability alpha (Bohr^3): 63.32
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0922
HOMO-LUMO gap (Hartree): 0.1726
Electronic spatial extent r2 (Bohr^2): 1067.3637
Zero-point vibrational energy (Hartree): 0.106077
Internal energy at 0 K (Hartree): -415.906034
Internal energy at 298.15 K (Hartree): -415.897786
Enthalpy at 298.15 K (Hartree): -415.896842
Free energy at 298.15 K (Hartree): -415.939388
Heat capacity at 298.15 K (cal/mol K): 28.403
Atomization energy at 0 K (kcal/mol): -1393.338553852
Atomization energy at 298.15 K (kcal/mol): -1400.605108072
Atomization enthalpy at 298.15 K (kcal/mol): -1408.309663574
Atomization free energy at 298.15 K (kcal/mol): -1300.0103953