Molecule SMILES: C#CC(=N)NC(=N)C=O
Rotational constants A, B, C (GHz): 4.14513, 0.92433, 0.77421
Dipole moment mu (Debye): 4.624
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.073
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 1374.4361
Zero-point vibrational energy (Hartree): 0.099511
Internal energy at 0 K (Hartree): -432.842711
Internal energy at 298.15 K (Hartree): -432.833755
Enthalpy at 298.15 K (Hartree): -432.832811
Free energy at 298.15 K (Hartree): -432.877369
Heat capacity at 298.15 K (cal/mol K): 31.613
Atomization energy at 0 K (kcal/mol): -1437.826431916
Atomization energy at 298.15 K (kcal/mol): -1444.649337273
Atomization enthalpy at 298.15 K (kcal/mol): -1452.353265266
Atomization free energy at 298.15 K (kcal/mol): -1342.822824334