Molecule SMILES: Cc1cnoc1C
Rotational constants A, B, C (GHz): 3.58098, 3.30023, 1.75487
Dipole moment mu (Debye): 3.368
Isotropic polarizability alpha (Bohr^3): 59.65
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 704.9581
Zero-point vibrational energy (Hartree): 0.113164
Internal energy at 0 K (Hartree): -324.58767
Internal energy at 298.15 K (Hartree): -324.580652
Enthalpy at 298.15 K (Hartree): -324.579708
Free energy at 298.15 K (Hartree): -324.619193
Heat capacity at 298.15 K (cal/mol K): 24.301
Atomization energy at 0 K (kcal/mol): -1382.6903536311
Atomization energy at 298.15 K (kcal/mol): -1390.72937143
Atomization enthalpy at 298.15 K (kcal/mol): -1398.434554441
Atomization free energy at 298.15 K (kcal/mol): -1291.2189942101