Molecule SMILES: c1c2c(c(o1)N)nco2
Rotational constants A, B, C (GHz): 3.6175, 1.65038, 1.1348
Dipole moment mu (Debye): 1.3918
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.1844
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.1748
Electronic spatial extent r2 (Bohr^2): 969.9458
Zero-point vibrational energy (Hartree): 0.0919
Internal energy at 0 K (Hartree): -452.760914
Internal energy at 298.15 K (Hartree): -452.754241
Enthalpy at 298.15 K (Hartree): -452.753296
Free energy at 298.15 K (Hartree): -452.791842
Heat capacity at 298.15 K (cal/mol K): 25.932
Atomization energy at 0 K (kcal/mol): -1398.769016738
Atomization energy at 298.15 K (kcal/mol): -1406.135972398
Atomization enthalpy at 298.15 K (kcal/mol): -1413.246276877
Atomization free energy at 298.15 K (kcal/mol): -1308.162364719