Molecule SMILES: c1c(nc[nH]c1=O)N
Rotational constants A, B, C (GHz): 4.15168, 1.89039, 1.29962
Dipole moment mu (Debye): 3.4012
Isotropic polarizability alpha (Bohr^3): 64.45
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 860.3171
Zero-point vibrational energy (Hartree): 0.098849
Internal energy at 0 K (Hartree): -394.862572
Internal energy at 298.15 K (Hartree): -394.856049
Enthalpy at 298.15 K (Hartree): -394.855105
Free energy at 298.15 K (Hartree): -394.893049
Heat capacity at 298.15 K (cal/mol K): 25.186
Atomization energy at 0 K (kcal/mol): -1354.137439113
Atomization energy at 298.15 K (kcal/mol): -1361.597893614
Atomization enthalpy at 298.15 K (kcal/mol): -1368.709453111
Atomization free energy at 298.15 K (kcal/mol): -1265.637334807