Molecule SMILES: c1c(c(=NO)cn[nH]1)O
Rotational constants A, B, C (GHz): 2.52566, 1.60773, 0.98239
Dipole moment mu (Debye): 3.9765
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.1784
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.1571
Electronic spatial extent r2 (Bohr^2): 1101.9125
Zero-point vibrational energy (Hartree): 0.101801
Internal energy at 0 K (Hartree): -469.954863
Internal energy at 298.15 K (Hartree): -469.946937
Enthalpy at 298.15 K (Hartree): -469.945993
Free energy at 298.15 K (Hartree): -469.987113
Heat capacity at 298.15 K (cal/mol K): 30.088
Atomization energy at 0 K (kcal/mol): -1371.526968521
Atomization energy at 298.15 K (kcal/mol): -1378.995580639
Atomization enthalpy at 298.15 K (kcal/mol): -1386.699508632
Atomization free energy at 298.15 K (kcal/mol): -1274.7562955951