Molecule SMILES: CN1C(=N)OC=C1CN
Rotational constants A, B, C (GHz): 2.99964, 1.32218, 0.98017
Dipole moment mu (Debye): 4.5387
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.1834
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1204.5308
Zero-point vibrational energy (Hartree): 0.148783
Internal energy at 0 K (Hartree): -435.281529
Internal energy at 298.15 K (Hartree): -435.272465
Enthalpy at 298.15 K (Hartree): -435.271521
Free energy at 298.15 K (Hartree): -435.315355
Heat capacity at 298.15 K (cal/mol K): 33.219
Atomization energy at 0 K (kcal/mol): -1712.50343645
Atomization energy at 298.15 K (kcal/mol): -1722.812781811
Atomization enthalpy at 298.15 K (kcal/mol): -1732.888693824
Atomization free energy at 298.15 K (kcal/mol): -1590.235817836