Molecule SMILES: COC(=N)NC(=N)C#N
Rotational constants A, B, C (GHz): 4.11432, 0.90839, 0.74761
Dipole moment mu (Debye): 1.2937
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0612
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1432.4693
Zero-point vibrational energy (Hartree): 0.112059
Internal energy at 0 K (Hartree): -450.136078
Internal energy at 298.15 K (Hartree): -450.126588
Enthalpy at 298.15 K (Hartree): -450.125644
Free energy at 298.15 K (Hartree): -450.17408
Heat capacity at 298.15 K (cal/mol K): 32.291
Atomization energy at 0 K (kcal/mol): -1472.970073461
Atomization energy at 298.15 K (kcal/mol): -1480.345814247
Atomization enthalpy at 298.15 K (kcal/mol): -1488.642738245
Atomization free energy at 298.15 K (kcal/mol): -1373.0712681701