Molecule SMILES: C(CN=CNC=O)C#N
Rotational constants A, B, C (GHz): 7.13117, 0.49684, 0.47846
Dipole moment mu (Debye): 4.8892
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 2138.6892
Zero-point vibrational energy (Hartree): 0.123881
Internal energy at 0 K (Hartree): -434.111284
Internal energy at 298.15 K (Hartree): -434.101905
Enthalpy at 298.15 K (Hartree): -434.100961
Free energy at 298.15 K (Hartree): -434.147047
Heat capacity at 298.15 K (cal/mol K): 31.8
Atomization energy at 0 K (kcal/mol): -1606.015786659
Atomization energy at 298.15 K (kcal/mol): -1614.350361197
Atomization enthalpy at 298.15 K (kcal/mol): -1623.2402812
Atomization free energy at 298.15 K (kcal/mol): -1498.33461475