Molecule SMILES: CC(=N)OC1=CNC=C1
Rotational constants A, B, C (GHz): 4.68955, 0.96218, 0.92469
Dipole moment mu (Debye): 3.5262
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1307.9856
Zero-point vibrational energy (Hartree): 0.136506
Internal energy at 0 K (Hartree): -418.047104
Internal energy at 298.15 K (Hartree): -418.038549
Enthalpy at 298.15 K (Hartree): -418.037605
Free energy at 298.15 K (Hartree): -418.081588
Heat capacity at 298.15 K (cal/mol K): 31.417
Atomization energy at 0 K (kcal/mol): -1714.346430383
Atomization energy at 298.15 K (kcal/mol): -1724.08725259
Atomization enthalpy at 298.15 K (kcal/mol): -1733.570168598
Atomization free energy at 298.15 K (kcal/mol): -1599.485300496