Molecule SMILES: CC(CC=O)NC(N)=O
Rotational constants A, B, C (GHz): 2.24765, 1.00482, 0.78484
Dipole moment mu (Debye): 1.6514
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1477.5067
Zero-point vibrational energy (Hartree): 0.157286
Internal energy at 0 K (Hartree): -456.399418
Internal energy at 298.15 K (Hartree): -456.389013
Enthalpy at 298.15 K (Hartree): -456.388069
Free energy at 298.15 K (Hartree): -456.436037
Heat capacity at 298.15 K (cal/mol K): 36.713
Atomization energy at 0 K (kcal/mol): -1798.4081635321
Atomization energy at 298.15 K (kcal/mol): -1808.764572068
Atomization enthalpy at 298.15 K (kcal/mol): -1819.433480086
Atomization free energy at 298.15 K (kcal/mol): -1671.2597799161