Molecule SMILES: c1c2c(on1)NCCO2
Rotational constants A, B, C (GHz): 3.57059, 1.6347, 1.16026
Dipole moment mu (Debye): 4.565
Isotropic polarizability alpha (Bohr^3): 67.51
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 988.0368
Zero-point vibrational energy (Hartree): 0.115893
Internal energy at 0 K (Hartree): -453.924629
Internal energy at 298.15 K (Hartree): -453.918012
Enthalpy at 298.15 K (Hartree): -453.917068
Free energy at 298.15 K (Hartree): -453.955642
Heat capacity at 298.15 K (cal/mol K): 26.084
Atomization energy at 0 K (kcal/mol): -1501.159032759
Atomization energy at 298.15 K (kcal/mol): -1510.338234411
Atomization enthalpy at 298.15 K (kcal/mol): -1518.635158409
Atomization free energy at 298.15 K (kcal/mol): -1397.2347572331