Molecule SMILES: c1cc(nc(c1N)O)O
Rotational constants A, B, C (GHz): 3.17431, 1.40293, 0.97403
Dipole moment mu (Debye): 1.5545
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.1863
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 1128.5115
Zero-point vibrational energy (Hartree): 0.114808
Internal energy at 0 K (Hartree): -454.024527
Internal energy at 298.15 K (Hartree): -454.016818
Enthalpy at 298.15 K (Hartree): -454.015874
Free energy at 298.15 K (Hartree): -454.056288
Heat capacity at 298.15 K (cal/mol K): 30.517
Atomization energy at 0 K (kcal/mol): -1563.845926841
Atomization energy at 298.15 K (kcal/mol): -1572.339888665
Atomization enthalpy at 298.15 K (kcal/mol): -1580.636812663
Atomization free energy at 298.15 K (kcal/mol): -1460.391028047