Molecule SMILES: CC1C2C1C1=NC=CN21
Rotational constants A, B, C (GHz): 4.69237, 1.26284, 1.16104
Dipole moment mu (Debye): 3.7006
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1089.9754
Zero-point vibrational energy (Hartree): 0.138197
Internal energy at 0 K (Hartree): -380.842617
Internal energy at 298.15 K (Hartree): -380.835575
Enthalpy at 298.15 K (Hartree): -380.834631
Free energy at 298.15 K (Hartree): -380.873979
Heat capacity at 298.15 K (cal/mol K): 27.805
Atomization energy at 0 K (kcal/mol): -1722.7048502631
Atomization energy at 298.15 K (kcal/mol): -1733.3957210961
Atomization enthalpy at 298.15 K (kcal/mol): -1742.878637104
Atomization free energy at 298.15 K (kcal/mol): -1606.1406609501