Molecule SMILES: c1c(cnc(n1)O)O
Rotational constants A, B, C (GHz): 6.00272, 1.59348, 1.25921
Dipole moment mu (Debye): 2.203
Isotropic polarizability alpha (Bohr^3): 59.3
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.1861
Electronic spatial extent r2 (Bohr^2): 868.1396
Zero-point vibrational energy (Hartree): 0.085948
Internal energy at 0 K (Hartree): -414.718842
Internal energy at 298.15 K (Hartree): -414.712593
Enthalpy at 298.15 K (Hartree): -414.711648
Free energy at 298.15 K (Hartree): -414.749102
Heat capacity at 298.15 K (cal/mol K): 23.871
Atomization energy at 0 K (kcal/mol): -1276.216509038
Atomization energy at 298.15 K (kcal/mol): -1282.9603482611
Atomization enthalpy at 298.15 K (kcal/mol): -1289.4782842441
Atomization free energy at 298.15 K (kcal/mol): -1194.317799412