Molecule SMILES: CCC(=O)NC(=N)C=O
Rotational constants A, B, C (GHz): 4.13671, 0.82339, 0.69255
Dipole moment mu (Debye): 3.5082
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.082
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 1581.8411
Zero-point vibrational energy (Hartree): 0.134227
Internal energy at 0 K (Hartree): -455.193517
Internal energy at 298.15 K (Hartree): -455.183624
Enthalpy at 298.15 K (Hartree): -455.182679
Free energy at 298.15 K (Hartree): -455.230428
Heat capacity at 298.15 K (cal/mol K): 33.553
Atomization energy at 0 K (kcal/mol): -1669.546052837
Atomization energy at 298.15 K (kcal/mol): -1678.4466404931
Atomization enthalpy at 298.15 K (kcal/mol): -1687.9289289921
Atomization free energy at 298.15 K (kcal/mol): -1555.951863621