Molecule SMILES: c1c2c(no1)onn2
Rotational constants A, B, C (GHz): 5.56602, 2.297, 1.62599
Dipole moment mu (Debye): 3.347
Isotropic polarizability alpha (Bohr^3): 52.03
HOMO energy (Hartree): -0.2868
LUMO energy (Hartree): -0.0985
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 666.7991
Zero-point vibrational energy (Hartree): 0.049232
Internal energy at 0 K (Hartree): -429.43786
Internal energy at 298.15 K (Hartree): -429.432586
Enthalpy at 298.15 K (Hartree): -429.431642
Free energy at 298.15 K (Hartree): -429.467197
Heat capacity at 298.15 K (cal/mol K): 19.437
Atomization energy at 0 K (kcal/mol): -951.63622377
Atomization energy at 298.15 K (kcal/mol): -956.325598527
Atomization enthalpy at 298.15 K (kcal/mol): -961.065174004
Atomization free energy at 298.15 K (kcal/mol): -888.906659076