Molecule SMILES: C1C2NC22CN=COC12
Rotational constants A, B, C (GHz): 3.08008, 1.82554, 1.3104
Dipole moment mu (Debye): 2.2553
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 951.1381
Zero-point vibrational energy (Hartree): 0.139006
Internal energy at 0 K (Hartree): -417.973041
Internal energy at 298.15 K (Hartree): -417.966252
Enthalpy at 298.15 K (Hartree): -417.965308
Free energy at 298.15 K (Hartree): -418.004261
Heat capacity at 298.15 K (cal/mol K): 27.058
Atomization energy at 0 K (kcal/mol): -1667.871231316
Atomization energy at 298.15 K (kcal/mol): -1678.720234417
Atomization enthalpy at 298.15 K (kcal/mol): -1688.203150425
Atomization free energy at 298.15 K (kcal/mol): -1550.961912053