Molecule SMILES: c1c2c([nH]n1)NCCO2
Rotational constants A, B, C (GHz): 3.55069, 1.61745, 1.15028
Dipole moment mu (Debye): 4.0125
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.1952
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1008.09
Zero-point vibrational energy (Hartree): 0.129141
Internal energy at 0 K (Hartree): -434.070861
Internal energy at 298.15 K (Hartree): -434.064069
Enthalpy at 298.15 K (Hartree): -434.063125
Free energy at 298.15 K (Hartree): -434.101938
Heat capacity at 298.15 K (cal/mol K): 27.019
Atomization energy at 0 K (kcal/mol): -1580.649990352
Atomization energy at 298.15 K (kcal/mol): -1590.607930673
Atomization enthalpy at 298.15 K (kcal/mol): -1599.497850676
Atomization free energy at 298.15 K (kcal/mol): -1470.0283112691