Molecule SMILES: c1[nH]c2c(n1)NCCO2
Rotational constants A, B, C (GHz): 3.50524, 1.66652, 1.16965
Dipole moment mu (Debye): 3.0931
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.1767
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 996.9594
Zero-point vibrational energy (Hartree): 0.128917
Internal energy at 0 K (Hartree): -434.090404
Internal energy at 298.15 K (Hartree): -434.083598
Enthalpy at 298.15 K (Hartree): -434.082653
Free energy at 298.15 K (Hartree): -434.121457
Heat capacity at 298.15 K (cal/mol K): 27.213
Atomization energy at 0 K (kcal/mol): -1592.913398739
Atomization energy at 298.15 K (kcal/mol): -1602.8625539341
Atomization enthalpy at 298.15 K (kcal/mol): -1611.751846428
Atomization free energy at 298.15 K (kcal/mol): -1482.27665944