Molecule SMILES: Cn1c(c(nc1N)O)O
Rotational constants A, B, C (GHz): 2.41013, 1.64765, 0.98778
Dipole moment mu (Debye): 1.7554
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.1612
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1136.6561
Zero-point vibrational energy (Hartree): 0.123941
Internal energy at 0 K (Hartree): -471.232213
Internal energy at 298.15 K (Hartree): -471.222463
Enthalpy at 298.15 K (Hartree): -471.221519
Free energy at 298.15 K (Hartree): -471.266548
Heat capacity at 298.15 K (cal/mol K): 34.308
Atomization energy at 0 K (kcal/mol): -1545.223969757
Atomization energy at 298.15 K (kcal/mol): -1553.325110947
Atomization enthalpy at 298.15 K (kcal/mol): -1562.21503095
Atomization free energy at 298.15 K (kcal/mol): -1436.390691324