Molecule SMILES: N=C1NC=C(C#N)C1=O
Rotational constants A, B, C (GHz): 3.68508, 1.28594, 0.95329
Dipole moment mu (Debye): 8.2805
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.1081
HOMO-LUMO gap (Hartree): 0.1484
Electronic spatial extent r2 (Bohr^2): 1110.0254
Zero-point vibrational energy (Hartree): 0.078724
Internal energy at 0 K (Hartree): -431.711321
Internal energy at 298.15 K (Hartree): -431.703784
Enthalpy at 298.15 K (Hartree): -431.702839
Free energy at 298.15 K (Hartree): -431.743625
Heat capacity at 298.15 K (cal/mol K): 27.199
Atomization energy at 0 K (kcal/mol): -1355.72064432
Atomization energy at 298.15 K (kcal/mol): -1361.65687946
Atomization enthalpy at 298.15 K (kcal/mol): -1368.174187934
Atomization free energy at 298.15 K (kcal/mol): -1272.610842324