Molecule SMILES: c1c(nc(o1)CO)N
Rotational constants A, B, C (GHz): 4.64967, 1.478, 1.13104
Dipole moment mu (Debye): 2.9629
Isotropic polarizability alpha (Bohr^3): 60.15
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 990.1216
Zero-point vibrational energy (Hartree): 0.107897
Internal energy at 0 K (Hartree): -415.881975
Internal energy at 298.15 K (Hartree): -415.87424
Enthalpy at 298.15 K (Hartree): -415.873296
Free energy at 298.15 K (Hartree): -415.914537
Heat capacity at 298.15 K (cal/mol K): 27.62
Atomization energy at 0 K (kcal/mol): -1378.2413148211
Atomization energy at 298.15 K (kcal/mol): -1385.829781158
Atomization enthalpy at 298.15 K (kcal/mol): -1393.53433666
Atomization free energy at 298.15 K (kcal/mol): -1284.416169141