Molecule SMILES: c1c(cn(n1)C=O)N
Rotational constants A, B, C (GHz): 7.37477, 1.31329, 1.11616
Dipole moment mu (Debye): 5.5346
Isotropic polarizability alpha (Bohr^3): 65.76
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 983.2255
Zero-point vibrational energy (Hartree): 0.097117
Internal energy at 0 K (Hartree): -394.806595
Internal energy at 298.15 K (Hartree): -394.799641
Enthalpy at 298.15 K (Hartree): -394.798697
Free energy at 298.15 K (Hartree): -394.837741
Heat capacity at 298.15 K (cal/mol K): 25.446
Atomization energy at 0 K (kcal/mol): -1319.01136782
Atomization energy at 298.15 K (kcal/mol): -1326.201365942
Atomization enthalpy at 298.15 K (kcal/mol): -1333.312925439
Atomization free energy at 298.15 K (kcal/mol): -1230.931067035