Molecule SMILES: N=C(OC(=O)C#N)C#N
Rotational constants A, B, C (GHz): 3.67165, 0.96348, 0.83957
Dipole moment mu (Debye): 2.3438
Isotropic polarizability alpha (Bohr^3): 61.09
HOMO energy (Hartree): -0.339
LUMO energy (Hartree): -0.1125
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1263.4939
Zero-point vibrational energy (Hartree): 0.052204
Internal energy at 0 K (Hartree): -467.622038
Internal energy at 298.15 K (Hartree): -467.613719
Enthalpy at 298.15 K (Hartree): -467.612774
Free energy at 298.15 K (Hartree): -467.656715
Heat capacity at 298.15 K (cal/mol K): 27.294
Atomization energy at 0 K (kcal/mol): -1163.361525424
Atomization energy at 298.15 K (kcal/mol): -1167.029315529
Atomization enthalpy at 298.15 K (kcal/mol): -1172.360631993
Atomization free energy at 298.15 K (kcal/mol): -1094.855740385