Molecule SMILES: c1c[nH]c(cc1=NO)O
Rotational constants A, B, C (GHz): 3.86722, 1.11724, 0.86681
Dipole moment mu (Debye): 3.4489
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.1682
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.1691
Electronic spatial extent r2 (Bohr^2): 1239.6811
Zero-point vibrational energy (Hartree): 0.113433
Internal energy at 0 K (Hartree): -453.939232
Internal energy at 298.15 K (Hartree): -453.931061
Enthalpy at 298.15 K (Hartree): -453.930117
Free energy at 298.15 K (Hartree): -453.971641
Heat capacity at 298.15 K (cal/mol K): 31.284
Atomization energy at 0 K (kcal/mol): -1510.322546686
Atomization energy at 298.15 K (kcal/mol): -1518.526599352
Atomization enthalpy at 298.15 K (kcal/mol): -1526.82352335
Atomization free energy at 298.15 K (kcal/mol): -1407.274273724