Molecule SMILES: CN=C1OC(C#C)C1N
Rotational constants A, B, C (GHz): 2.86465, 1.14594, 0.96257
Dipole moment mu (Debye): 0.8307
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1271.4366
Zero-point vibrational energy (Hartree): 0.13428
Internal energy at 0 K (Hartree): -417.954009
Internal energy at 298.15 K (Hartree): -417.944391
Enthalpy at 298.15 K (Hartree): -417.943447
Free energy at 298.15 K (Hartree): -417.988982
Heat capacity at 298.15 K (cal/mol K): 34.088
Atomization energy at 0 K (kcal/mol): -1655.928480028
Atomization energy at 298.15 K (kcal/mol): -1665.002260168
Atomization enthalpy at 298.15 K (kcal/mol): -1674.485176176
Atomization free energy at 298.15 K (kcal/mol): -1541.374202042