Molecule SMILES: CNC(=O)NC(C)C=O
Rotational constants A, B, C (GHz): 4.25185, 0.71949, 0.69816
Dipole moment mu (Debye): 4.0936
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1671.958
Zero-point vibrational energy (Hartree): 0.156719
Internal energy at 0 K (Hartree): -456.393597
Internal energy at 298.15 K (Hartree): -456.382733
Enthalpy at 298.15 K (Hartree): -456.381789
Free energy at 298.15 K (Hartree): -456.431021
Heat capacity at 298.15 K (cal/mol K): 36.809
Atomization energy at 0 K (kcal/mol): -1794.755433643
Atomization energy at 298.15 K (kcal/mol): -1804.823815548
Atomization enthalpy at 298.15 K (kcal/mol): -1815.492723566
Atomization free energy at 298.15 K (kcal/mol): -1668.112194772