Molecule SMILES: c1c(nc[nH]1)OC=O
Rotational constants A, B, C (GHz): 8.01427, 1.23333, 1.08028
Dipole moment mu (Debye): 6.491
Isotropic polarizability alpha (Bohr^3): 58.1
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 994.3483
Zero-point vibrational energy (Hartree): 0.085218
Internal energy at 0 K (Hartree): -414.712185
Internal energy at 298.15 K (Hartree): -414.705512
Enthalpy at 298.15 K (Hartree): -414.704568
Free energy at 298.15 K (Hartree): -414.743792
Heat capacity at 298.15 K (cal/mol K): 23.487
Atomization energy at 0 K (kcal/mol): -1272.039181625
Atomization energy at 298.15 K (kcal/mol): -1278.516957032
Atomization enthalpy at 298.15 K (kcal/mol): -1285.035520524
Atomization free energy at 298.15 K (kcal/mol): -1190.985726622