Molecule SMILES: C1CNc2c1onc2N
Rotational constants A, B, C (GHz): 3.19773, 1.5623, 1.07142
Dipole moment mu (Debye): 3.2835
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1073.956
Zero-point vibrational energy (Hartree): 0.127828
Internal energy at 0 K (Hartree): -434.044804
Internal energy at 298.15 K (Hartree): -434.037463
Enthalpy at 298.15 K (Hartree): -434.036519
Free energy at 298.15 K (Hartree): -434.076545
Heat capacity at 298.15 K (cal/mol K): 28.462
Atomization energy at 0 K (kcal/mol): -1564.298988339
Atomization energy at 298.15 K (kcal/mol): -1573.912426219
Atomization enthalpy at 298.15 K (kcal/mol): -1582.802346222
Atomization free energy at 298.15 K (kcal/mol): -1454.093975232