Molecule SMILES: C(c1nc(no1)N)O
Rotational constants A, B, C (GHz): 5.02605, 1.45796, 1.14174
Dipole moment mu (Debye): 1.9128
Isotropic polarizability alpha (Bohr^3): 55.98
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 969.2261
Zero-point vibrational energy (Hartree): 0.096229
Internal energy at 0 K (Hartree): -431.917898
Internal energy at 298.15 K (Hartree): -431.910453
Enthalpy at 298.15 K (Hartree): -431.909509
Free energy at 298.15 K (Hartree): -431.950032
Heat capacity at 298.15 K (cal/mol K): 26.49
Atomization energy at 0 K (kcal/mol): -1252.179149284
Atomization energy at 298.15 K (kcal/mol): -1259.060412978
Atomization enthalpy at 298.15 K (kcal/mol): -1266.171972475
Atomization free energy at 298.15 K (kcal/mol): -1164.462803719