Molecule SMILES: C1NC11CN2C=NC=C12
Rotational constants A, B, C (GHz): 4.40312, 1.32302, 1.10673
Dipole moment mu (Debye): 2.7845
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1068.3374
Zero-point vibrational energy (Hartree): 0.127603
Internal energy at 0 K (Hartree): -396.895358
Internal energy at 298.15 K (Hartree): -396.888477
Enthalpy at 298.15 K (Hartree): -396.887532
Free energy at 298.15 K (Hartree): -396.926857
Heat capacity at 298.15 K (cal/mol K): 26.638
Atomization energy at 0 K (kcal/mol): -1607.196131088
Atomization energy at 298.15 K (kcal/mol): -1617.0988506171
Atomization enthalpy at 298.15 K (kcal/mol): -1625.988143111
Atomization free energy at 298.15 K (kcal/mol): -1497.095284475