Molecule SMILES: CN=C(C(=O)CC=O)N
Rotational constants A, B, C (GHz): 3.49349, 0.84561, 0.69501
Dipole moment mu (Debye): 4.8287
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0657
HOMO-LUMO gap (Hartree): 0.1851
Electronic spatial extent r2 (Bohr^2): 1568.1093
Zero-point vibrational energy (Hartree): 0.132331
Internal energy at 0 K (Hartree): -455.174599
Internal energy at 298.15 K (Hartree): -455.164335
Enthalpy at 298.15 K (Hartree): -455.163391
Free energy at 298.15 K (Hartree): -455.211204
Heat capacity at 298.15 K (cal/mol K): 35.128
Atomization energy at 0 K (kcal/mol): -1657.674837575
Atomization energy at 298.15 K (kcal/mol): -1666.342619392
Atomization enthalpy at 298.15 K (kcal/mol): -1675.8255354
Atomization free energy at 298.15 K (kcal/mol): -1543.888630605