Molecule SMILES: NC(=O)C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.88583, 2.12786, 1.34986
Dipole moment mu (Debye): 3.2291
Isotropic polarizability alpha (Bohr^3): 64.92
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 880.0094
Zero-point vibrational energy (Hartree): 0.106504
Internal energy at 0 K (Hartree): -378.696133
Internal energy at 298.15 K (Hartree): -378.688167
Enthalpy at 298.15 K (Hartree): -378.687223
Free energy at 298.15 K (Hartree): -378.728265
Heat capacity at 298.15 K (cal/mol K): 29.593
Atomization energy at 0 K (kcal/mol): -1398.299640006
Atomization energy at 298.15 K (kcal/mol): -1405.743779273
Atomization enthalpy at 298.15 K (kcal/mol): -1413.448334775
Atomization free energy at 298.15 K (kcal/mol): -1304.460689128