Molecule SMILES: Cc1nc(on1)CO
Rotational constants A, B, C (GHz): 4.93586, 1.43304, 1.12803
Dipole moment mu (Debye): 1.1911
Isotropic polarizability alpha (Bohr^3): 59.46
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1008.0084
Zero-point vibrational energy (Hartree): 0.106702
Internal energy at 0 K (Hartree): -415.865949
Internal energy at 298.15 K (Hartree): -415.858164
Enthalpy at 298.15 K (Hartree): -415.85722
Free energy at 298.15 K (Hartree): -415.898756
Heat capacity at 298.15 K (cal/mol K): 26.775
Atomization energy at 0 K (kcal/mol): -1368.184855587
Atomization energy at 298.15 K (kcal/mol): -1375.741946474
Atomization enthalpy at 298.15 K (kcal/mol): -1383.446501976
Atomization free energy at 298.15 K (kcal/mol): -1274.513449612