Molecule SMILES: NC1=CC(=N)ON=C1N
Rotational constants A, B, C (GHz): 3.16512, 1.42978, 0.98852
Dipole moment mu (Debye): 5.465
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.1625
Electronic spatial extent r2 (Bohr^2): 1123.4499
Zero-point vibrational energy (Hartree): 0.11445
Internal energy at 0 K (Hartree): -450.115604
Internal energy at 298.15 K (Hartree): -450.10777
Enthalpy at 298.15 K (Hartree): -450.106826
Free energy at 298.15 K (Hartree): -450.14771
Heat capacity at 298.15 K (cal/mol K): 30.696
Atomization energy at 0 K (kcal/mol): -1460.122454195
Atomization energy at 298.15 K (kcal/mol): -1468.537349885
Atomization enthalpy at 298.15 K (kcal/mol): -1476.834273883
Atomization free energy at 298.15 K (kcal/mol): -1356.52385584