Molecule SMILES: Cc1ncc(=O)on1
Rotational constants A, B, C (GHz): 5.74866, 1.64869, 1.29148
Dipole moment mu (Debye): 3.4462
Isotropic polarizability alpha (Bohr^3): 59.63
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.1078
HOMO-LUMO gap (Hartree): 0.1592
Electronic spatial extent r2 (Bohr^2): 872.9301
Zero-point vibrational energy (Hartree): 0.083204
Internal energy at 0 K (Hartree): -414.657993
Internal energy at 298.15 K (Hartree): -414.651265
Enthalpy at 298.15 K (Hartree): -414.650321
Free energy at 298.15 K (Hartree): -414.68911
Heat capacity at 298.15 K (cal/mol K): 24.232
Atomization energy at 0 K (kcal/mol): -1238.033213897
Atomization energy at 298.15 K (kcal/mol): -1244.476476309
Atomization enthalpy at 298.15 K (kcal/mol): -1250.995039801
Atomization free energy at 298.15 K (kcal/mol): -1156.672279484