Molecule SMILES: Cn1c(cc(c1O)N)N
Rotational constants A, B, C (GHz): 2.46252, 1.54319, 0.96226
Dipole moment mu (Debye): 1.1951
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.1574
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1198.2987
Zero-point vibrational energy (Hartree): 0.147687
Internal energy at 0 K (Hartree): -435.280523
Internal energy at 298.15 K (Hartree): -435.270513
Enthalpy at 298.15 K (Hartree): -435.269569
Free energy at 298.15 K (Hartree): -435.315024
Heat capacity at 298.15 K (cal/mol K): 36.267
Atomization energy at 0 K (kcal/mol): -1711.872162396
Atomization energy at 298.15 K (kcal/mol): -1721.587884243
Atomization enthalpy at 298.15 K (kcal/mol): -1731.663796256
Atomization free energy at 298.15 K (kcal/mol): -1590.028112357