Molecule SMILES: CC(=N)NC(=O)CC=O
Rotational constants A, B, C (GHz): 3.78062, 0.77298, 0.68618
Dipole moment mu (Debye): 3.7032
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1614.5257
Zero-point vibrational energy (Hartree): 0.133792
Internal energy at 0 K (Hartree): -455.195528
Internal energy at 298.15 K (Hartree): -455.185712
Enthalpy at 298.15 K (Hartree): -455.184768
Free energy at 298.15 K (Hartree): -455.231916
Heat capacity at 298.15 K (cal/mol K): 33.714
Atomization energy at 0 K (kcal/mol): -1670.807973436
Atomization energy at 298.15 K (kcal/mol): -1679.756879285
Atomization enthalpy at 298.15 K (kcal/mol): -1689.239795293
Atomization free energy at 298.15 K (kcal/mol): -1556.885597013