Molecule SMILES: NC1C2NC=NC12C#C
Rotational constants A, B, C (GHz): 2.84312, 1.51311, 1.265
Dipole moment mu (Debye): 2.9821
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1023.7566
Zero-point vibrational energy (Hartree): 0.124893
Internal energy at 0 K (Hartree): -396.876042
Internal energy at 298.15 K (Hartree): -396.867878
Enthalpy at 298.15 K (Hartree): -396.866934
Free energy at 298.15 K (Hartree): -396.908299
Heat capacity at 298.15 K (cal/mol K): 31.744
Atomization energy at 0 K (kcal/mol): -1595.075167244
Atomization energy at 298.15 K (kcal/mol): -1604.172792726
Atomization enthalpy at 298.15 K (kcal/mol): -1613.062712729
Atomization free energy at 298.15 K (kcal/mol): -1485.449972453