Molecule SMILES: CC1N=C(NC1=N)C#N
Rotational constants A, B, C (GHz): 3.5247, 1.16368, 0.91703
Dipole moment mu (Debye): 2.5798
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0679
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1216.7051
Zero-point vibrational energy (Hartree): 0.113441
Internal energy at 0 K (Hartree): -413.024801
Internal energy at 298.15 K (Hartree): -413.016483
Enthalpy at 298.15 K (Hartree): -413.015539
Free energy at 298.15 K (Hartree): -413.057971
Heat capacity at 298.15 K (cal/mol K): 30.206
Atomization energy at 0 K (kcal/mol): -1539.818607231
Atomization energy at 298.15 K (kcal/mol): -1547.930416074
Atomization enthalpy at 298.15 K (kcal/mol): -1556.227340072
Atomization free energy at 298.15 K (kcal/mol): -1437.143702124