Molecule SMILES: C1C2CN1C1=NC=CN21
Rotational constants A, B, C (GHz): 4.17907, 1.72267, 1.48201
Dipole moment mu (Debye): 4.8556
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 883.7629
Zero-point vibrational energy (Hartree): 0.128734
Internal energy at 0 K (Hartree): -396.89026
Internal energy at 298.15 K (Hartree): -396.884258
Enthalpy at 298.15 K (Hartree): -396.883314
Free energy at 298.15 K (Hartree): -396.920951
Heat capacity at 298.15 K (cal/mol K): 24.573
Atomization energy at 0 K (kcal/mol): -1603.997090206
Atomization energy at 298.15 K (kcal/mol): -1614.451390146
Atomization enthalpy at 298.15 K (kcal/mol): -1623.341310149
Atomization free energy at 298.15 K (kcal/mol): -1493.389216321