Molecule SMILES: Cc1nc(no1)CO
Rotational constants A, B, C (GHz): 5.05292, 1.40216, 1.14214
Dipole moment mu (Debye): 2.9806
Isotropic polarizability alpha (Bohr^3): 59.45
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1007.6172
Zero-point vibrational energy (Hartree): 0.107021
Internal energy at 0 K (Hartree): -415.866179
Internal energy at 298.15 K (Hartree): -415.858466
Enthalpy at 298.15 K (Hartree): -415.857522
Free energy at 298.15 K (Hartree): -415.899078
Heat capacity at 298.15 K (cal/mol K): 26.571
Atomization energy at 0 K (kcal/mol): -1368.329182657
Atomization energy at 298.15 K (kcal/mol): -1375.9314541921
Atomization enthalpy at 298.15 K (kcal/mol): -1383.636009694
Atomization free energy at 298.15 K (kcal/mol): -1274.71550751