Molecule SMILES: c1nc(c(o1)CO)N
Rotational constants A, B, C (GHz): 3.45105, 1.91787, 1.29655
Dipole moment mu (Debye): 1.6651
Isotropic polarizability alpha (Bohr^3): 60.38
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 889.3497
Zero-point vibrational energy (Hartree): 0.108876
Internal energy at 0 K (Hartree): -415.880359
Internal energy at 298.15 K (Hartree): -415.873028
Enthalpy at 298.15 K (Hartree): -415.872084
Free energy at 298.15 K (Hartree): -415.912156
Heat capacity at 298.15 K (cal/mol K): 26.889
Atomization energy at 0 K (kcal/mol): -1377.227260277
Atomization energy at 298.15 K (kcal/mol): -1385.06924025
Atomization enthalpy at 298.15 K (kcal/mol): -1392.773795752
Atomization free energy at 298.15 K (kcal/mol): -1282.922070212