Molecule SMILES: C1C2NC2C2=CN=CN12
Rotational constants A, B, C (GHz): 4.11999, 1.59008, 1.24842
Dipole moment mu (Debye): 4.8414
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 963.6446
Zero-point vibrational energy (Hartree): 0.129449
Internal energy at 0 K (Hartree): -396.94044
Internal energy at 298.15 K (Hartree): -396.93423
Enthalpy at 298.15 K (Hartree): -396.933286
Free energy at 298.15 K (Hartree): -396.970992
Heat capacity at 298.15 K (cal/mol K): 25.142
Atomization energy at 0 K (kcal/mol): -1635.4854918261
Atomization energy at 298.15 K (kcal/mol): -1645.8092698941
Atomization enthalpy at 298.15 K (kcal/mol): -1654.699189897
Atomization free energy at 298.15 K (kcal/mol): -1524.7903941901