Molecule SMILES: c1c(nno1)NCCO
Rotational constants A, B, C (GHz): 5.60527, 0.76688, 0.69501
Dipole moment mu (Debye): 5.6254
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1540.7364
Zero-point vibrational energy (Hartree): 0.124203
Internal energy at 0 K (Hartree): -471.162016
Internal energy at 298.15 K (Hartree): -471.153497
Enthalpy at 298.15 K (Hartree): -471.152553
Free energy at 298.15 K (Hartree): -471.196307
Heat capacity at 298.15 K (cal/mol K): 30.312
Atomization energy at 0 K (kcal/mol): -1501.174720484
Atomization energy at 298.15 K (kcal/mol): -1510.048325253
Atomization enthalpy at 298.15 K (kcal/mol): -1518.938245256
Atomization free energy at 298.15 K (kcal/mol): -1392.313831655