Molecule SMILES: c1c(cncn1)OC=O
Rotational constants A, B, C (GHz): 5.32365, 0.98962, 0.85621
Dipole moment mu (Debye): 1.3441
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0632
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1238.1403
Zero-point vibrational energy (Hartree): 0.090563
Internal energy at 0 K (Hartree): -452.806583
Internal energy at 298.15 K (Hartree): -452.799462
Enthalpy at 298.15 K (Hartree): -452.798518
Free energy at 298.15 K (Hartree): -452.838965
Heat capacity at 298.15 K (cal/mol K): 25.297
Atomization energy at 0 K (kcal/mol): -1427.426725259
Atomization energy at 298.15 K (kcal/mol): -1434.5125568871
Atomization enthalpy at 298.15 K (kcal/mol): -1441.623488875
Atomization free energy at 298.15 K (kcal/mol): -1337.732471326