Molecule SMILES: c1nc(no1)O
Rotational constants A, B, C (GHz): 9.95029, 3.94579, 2.82538
Dipole moment mu (Debye): 2.7179
Isotropic polarizability alpha (Bohr^3): 35.95
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 412.1914
Zero-point vibrational energy (Hartree): 0.0514
Internal energy at 0 K (Hartree): -337.28389
Internal energy at 298.15 K (Hartree): -337.279525
Enthalpy at 298.15 K (Hartree): -337.27858
Free energy at 298.15 K (Hartree): -337.311504
Heat capacity at 298.15 K (cal/mol K): 15.356
Atomization energy at 0 K (kcal/mol): -811.31893628
Atomization energy at 298.15 K (kcal/mol): -815.689536465
Atomization enthalpy at 298.15 K (kcal/mol): -819.836743446
Atomization free energy at 298.15 K (kcal/mol): -759.385036422