Molecule SMILES: c1c2c(n[nH]1)NCCO2
Rotational constants A, B, C (GHz): 3.53859, 1.63294, 1.15607
Dipole moment mu (Debye): 1.5098
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.1928
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1005.4187
Zero-point vibrational energy (Hartree): 0.128659
Internal energy at 0 K (Hartree): -434.074132
Internal energy at 298.15 K (Hartree): -434.067142
Enthalpy at 298.15 K (Hartree): -434.066198
Free energy at 298.15 K (Hartree): -434.105384
Heat capacity at 298.15 K (cal/mol K): 27.66
Atomization energy at 0 K (kcal/mol): -1582.7025722911
Atomization energy at 298.15 K (kcal/mol): -1592.53626583
Atomization enthalpy at 298.15 K (kcal/mol): -1601.426185833
Atomization free energy at 298.15 K (kcal/mol): -1472.190707283