Molecule SMILES: CC(=N)N(CC=O)C=O
Rotational constants A, B, C (GHz): 1.84631, 1.45355, 0.89349
Dipole moment mu (Debye): 3.2173
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1278.2529
Zero-point vibrational energy (Hartree): 0.133708
Internal energy at 0 K (Hartree): -455.179417
Internal energy at 298.15 K (Hartree): -455.169791
Enthalpy at 298.15 K (Hartree): -455.168847
Free energy at 298.15 K (Hartree): -455.215253
Heat capacity at 298.15 K (cal/mol K): 33.271
Atomization energy at 0 K (kcal/mol): -1660.698175937
Atomization energy at 298.15 K (kcal/mol): -1669.766308496
Atomization enthalpy at 298.15 K (kcal/mol): -1679.249224504
Atomization free energy at 298.15 K (kcal/mol): -1546.429414546