Molecule SMILES: c1nc(on1)CC(=O)N
Rotational constants A, B, C (GHz): 4.66534, 1.01239, 0.86528
Dipole moment mu (Debye): 2.9625
Isotropic polarizability alpha (Bohr^3): 63.95
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1242.7752
Zero-point vibrational energy (Hartree): 0.102012
Internal energy at 0 K (Hartree): -470.042963
Internal energy at 298.15 K (Hartree): -470.035164
Enthalpy at 298.15 K (Hartree): -470.03422
Free energy at 298.15 K (Hartree): -470.07679
Heat capacity at 298.15 K (cal/mol K): 27.791
Atomization energy at 0 K (kcal/mol): -1426.810511421
Atomization energy at 298.15 K (kcal/mol): -1434.3588171821
Atomization enthalpy at 298.15 K (kcal/mol): -1442.062745175
Atomization free energy at 298.15 K (kcal/mol): -1331.029420188