Molecule SMILES: CN1C(=O)CN=C1C#C
Rotational constants A, B, C (GHz): 3.25969, 1.37932, 0.98108
Dipole moment mu (Debye): 3.001
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1132.8329
Zero-point vibrational energy (Hartree): 0.111875
Internal energy at 0 K (Hartree): -416.824262
Internal energy at 298.15 K (Hartree): -416.815774
Enthalpy at 298.15 K (Hartree): -416.81483
Free energy at 298.15 K (Hartree): -416.857562
Heat capacity at 298.15 K (cal/mol K): 30.519
Atomization energy at 0 K (kcal/mol): -1574.853689719
Atomization energy at 298.15 K (kcal/mol): -1582.859449541
Atomization enthalpy at 298.15 K (kcal/mol): -1591.156373539
Atomization free energy at 298.15 K (kcal/mol): -1472.620550948