Molecule SMILES: CNC(=O)C(CN)C#N
Rotational constants A, B, C (GHz): 2.49396, 1.11746, 0.80526
Dipole moment mu (Debye): 1.3118
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1413.2142
Zero-point vibrational energy (Hartree): 0.147228
Internal energy at 0 K (Hartree): -435.305611
Internal energy at 298.15 K (Hartree): -435.295137
Enthalpy at 298.15 K (Hartree): -435.294193
Free energy at 298.15 K (Hartree): -435.342396
Heat capacity at 298.15 K (cal/mol K): 35.675
Atomization energy at 0 K (kcal/mol): -1727.615108188
Atomization energy at 298.15 K (kcal/mol): -1737.039665859
Atomization enthalpy at 298.15 K (kcal/mol): -1747.115577872
Atomization free energy at 298.15 K (kcal/mol): -1607.204288705