Molecule SMILES: c1c(c(c(cn1)N)O)N
Rotational constants A, B, C (GHz): 2.34934, 1.84924, 1.0408
Dipole moment mu (Debye): 2.4853
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2012
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1086.381
Zero-point vibrational energy (Hartree): 0.127096
Internal energy at 0 K (Hartree): -434.124728
Internal energy at 298.15 K (Hartree): -434.1166
Enthalpy at 298.15 K (Hartree): -434.115655
Free energy at 298.15 K (Hartree): -434.157078
Heat capacity at 298.15 K (cal/mol K): 31.378
Atomization energy at 0 K (kcal/mol): -1614.452017655
Atomization energy at 298.15 K (kcal/mol): -1623.571605952
Atomization enthalpy at 298.15 K (kcal/mol): -1632.460898446
Atomization free energy at 298.15 K (kcal/mol): -1504.629157529