Molecule SMILES: C1C2CN=C3NC=NC123
Rotational constants A, B, C (GHz): 3.25103, 1.94031, 1.37838
Dipole moment mu (Debye): 1.0702
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 907.0245
Zero-point vibrational energy (Hartree): 0.128272
Internal energy at 0 K (Hartree): -396.935673
Internal energy at 298.15 K (Hartree): -396.929302
Enthalpy at 298.15 K (Hartree): -396.928358
Free energy at 298.15 K (Hartree): -396.966068
Heat capacity at 298.15 K (cal/mol K): 26.256
Atomization energy at 0 K (kcal/mol): -1632.494156423
Atomization energy at 298.15 K (kcal/mol): -1642.716905542
Atomization enthalpy at 298.15 K (kcal/mol): -1651.606825545
Atomization free energy at 298.15 K (kcal/mol): -1521.700539874