Molecule SMILES: CN(CC(O)C#N)C=O
Rotational constants A, B, C (GHz): 3.7237, 0.83021, 0.76292
Dipole moment mu (Debye): 1.415
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1467.4771
Zero-point vibrational energy (Hartree): 0.134055
Internal energy at 0 K (Hartree): -455.16826
Internal energy at 298.15 K (Hartree): -455.158186
Enthalpy at 298.15 K (Hartree): -455.157242
Free energy at 298.15 K (Hartree): -455.204514
Heat capacity at 298.15 K (cal/mol K): 34.272
Atomization energy at 0 K (kcal/mol): -1653.697058024
Atomization energy at 298.15 K (kcal/mol): -1662.484066551
Atomization enthalpy at 298.15 K (kcal/mol): -1671.966982559
Atomization free energy at 298.15 K (kcal/mol): -1539.690595395