Molecule SMILES: C(c1nc(on1)N)O
Rotational constants A, B, C (GHz): 5.17326, 1.42809, 1.15738
Dipole moment mu (Debye): 3.9879
Isotropic polarizability alpha (Bohr^3): 56.07
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 966.868
Zero-point vibrational energy (Hartree): 0.096501
Internal energy at 0 K (Hartree): -431.921209
Internal energy at 298.15 K (Hartree): -431.913883
Enthalpy at 298.15 K (Hartree): -431.912939
Free energy at 298.15 K (Hartree): -431.953074
Heat capacity at 298.15 K (cal/mol K): 26.472
Atomization energy at 0 K (kcal/mol): -1254.256831583
Atomization energy at 298.15 K (kcal/mol): -1261.212768848
Atomization enthalpy at 298.15 K (kcal/mol): -1268.324328345
Atomization free energy at 298.15 K (kcal/mol): -1166.371686097