Molecule SMILES: OC1CN=CNC1=N
Rotational constants A, B, C (GHz): 3.27375, 2.23595, 1.38529
Dipole moment mu (Debye): 4.0405
Isotropic polarizability alpha (Bohr^3): 64.29
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 845.4506
Zero-point vibrational energy (Hartree): 0.121394
Internal energy at 0 K (Hartree): -396.001485
Internal energy at 298.15 K (Hartree): -395.99453
Enthalpy at 298.15 K (Hartree): -395.993586
Free energy at 298.15 K (Hartree): -396.032507
Heat capacity at 298.15 K (cal/mol K): 26.707
Atomization energy at 0 K (kcal/mol): -1440.963976916
Atomization energy at 298.15 K (kcal/mol): -1449.930453017
Atomization enthalpy at 298.15 K (kcal/mol): -1458.228004524
Atomization free energy at 298.15 K (kcal/mol): -1339.4349032431