Molecule SMILES: CNC1CN2C=CN=C12
Rotational constants A, B, C (GHz): 3.48692, 1.30694, 1.13776
Dipole moment mu (Debye): 2.6957
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1120.0828
Zero-point vibrational energy (Hartree): 0.150475
Internal energy at 0 K (Hartree): -398.11537
Internal energy at 298.15 K (Hartree): -398.107394
Enthalpy at 298.15 K (Hartree): -398.10645
Free energy at 298.15 K (Hartree): -398.14836
Heat capacity at 298.15 K (cal/mol K): 29.676
Atomization energy at 0 K (kcal/mol): -1744.913021282
Atomization energy at 298.15 K (kcal/mol): -1755.905723944
Atomization enthalpy at 298.15 K (kcal/mol): -1765.981635957
Atomization free energy at 298.15 K (kcal/mol): -1622.376828816