Molecule SMILES: N=C1OCC2C(C#N)N12
Rotational constants A, B, C (GHz): 2.43691, 1.75246, 1.51701
Dipole moment mu (Debye): 4.7053
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 916.5361
Zero-point vibrational energy (Hartree): 0.10251
Internal energy at 0 K (Hartree): -432.859348
Internal energy at 298.15 K (Hartree): -432.852128
Enthalpy at 298.15 K (Hartree): -432.851184
Free energy at 298.15 K (Hartree): -432.89143
Heat capacity at 298.15 K (cal/mol K): 26.618
Atomization energy at 0 K (kcal/mol): -1448.2662991491
Atomization energy at 298.15 K (kcal/mol): -1456.1785601301
Atomization enthalpy at 298.15 K (kcal/mol): -1463.882488123
Atomization free energy at 298.15 K (kcal/mol): -1351.646228383