Molecule SMILES: Cn1c(cc(c1N)O)N
Rotational constants A, B, C (GHz): 2.45722, 1.54261, 0.96088
Dipole moment mu (Debye): 1.6309
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.16
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1195.8509
Zero-point vibrational energy (Hartree): 0.14754
Internal energy at 0 K (Hartree): -435.282212
Internal energy at 298.15 K (Hartree): -435.27204
Enthalpy at 298.15 K (Hartree): -435.271096
Free energy at 298.15 K (Hartree): -435.316996
Heat capacity at 298.15 K (cal/mol K): 36.483
Atomization energy at 0 K (kcal/mol): -1712.932025097
Atomization energy at 298.15 K (kcal/mol): -1722.546090486
Atomization enthalpy at 298.15 K (kcal/mol): -1732.622002499
Atomization free energy at 298.15 K (kcal/mol): -1591.265560105