Molecule SMILES: CC1CC2N=CNC2=N1
Rotational constants A, B, C (GHz): 4.10317, 1.30521, 1.07808
Dipole moment mu (Debye): 1.1739
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1126.0508
Zero-point vibrational energy (Hartree): 0.150882
Internal energy at 0 K (Hartree): -398.158417
Internal energy at 298.15 K (Hartree): -398.151079
Enthalpy at 298.15 K (Hartree): -398.150135
Free energy at 298.15 K (Hartree): -398.190049
Heat capacity at 298.15 K (cal/mol K): 29.109
Atomization energy at 0 K (kcal/mol): -1771.925401205
Atomization energy at 298.15 K (kcal/mol): -1783.318454609
Atomization enthalpy at 298.15 K (kcal/mol): -1793.394366622
Atomization free energy at 298.15 K (kcal/mol): -1648.537051517