Molecule SMILES: O=C1CNC=NC1C#N
Rotational constants A, B, C (GHz): 2.08341, 1.80448, 1.32039
Dipole moment mu (Debye): 5.3938
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 983.6532
Zero-point vibrational energy (Hartree): 0.102202
Internal energy at 0 K (Hartree): -432.894132
Internal energy at 298.15 K (Hartree): -432.886152
Enthalpy at 298.15 K (Hartree): -432.885208
Free energy at 298.15 K (Hartree): -432.927547
Heat capacity at 298.15 K (cal/mol K): 28.234
Atomization energy at 0 K (kcal/mol): -1470.093572205
Atomization energy at 298.15 K (kcal/mol): -1477.528926346
Atomization enthalpy at 298.15 K (kcal/mol): -1485.232854339
Atomization free energy at 298.15 K (kcal/mol): -1374.309970936