Molecule SMILES: c1cnc(oc1=O)N
Rotational constants A, B, C (GHz): 3.90647, 2.08377, 1.3591
Dipole moment mu (Debye): 3.7414
Isotropic polarizability alpha (Bohr^3): 61.07
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 820.2504
Zero-point vibrational energy (Hartree): 0.08525
Internal energy at 0 K (Hartree): -414.735888
Internal energy at 298.15 K (Hartree): -414.72918
Enthalpy at 298.15 K (Hartree): -414.728235
Free energy at 298.15 K (Hartree): -414.766747
Heat capacity at 298.15 K (cal/mol K): 24.728
Atomization energy at 0 K (kcal/mol): -1286.913027452
Atomization energy at 298.15 K (kcal/mol): -1293.368840044
Atomization enthalpy at 298.15 K (kcal/mol): -1299.886776027
Atomization free energy at 298.15 K (kcal/mol): -1205.390195717