Molecule SMILES: N=C1C(CN1C=O)C#C
Rotational constants A, B, C (GHz): 3.732, 1.06235, 0.91183
Dipole moment mu (Debye): 4.251
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1244.7046
Zero-point vibrational energy (Hartree): 0.111561
Internal energy at 0 K (Hartree): -416.787657
Internal energy at 298.15 K (Hartree): -416.77909
Enthalpy at 298.15 K (Hartree): -416.778146
Free energy at 298.15 K (Hartree): -416.821453
Heat capacity at 298.15 K (cal/mol K): 30.606
Atomization energy at 0 K (kcal/mol): -1551.883722774
Atomization energy at 298.15 K (kcal/mol): -1559.839909385
Atomization enthalpy at 298.15 K (kcal/mol): -1568.136833383
Atomization free energy at 298.15 K (kcal/mol): -1449.961828467