Molecule SMILES: c1c(c2c([nH]1)OCO2)N
Rotational constants A, B, C (GHz): 3.20581, 1.62616, 1.0935
Dipole moment mu (Debye): 1.2879
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.1666
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1034.3093
Zero-point vibrational energy (Hartree): 0.114598
Internal energy at 0 K (Hartree): -453.927928
Internal energy at 298.15 K (Hartree): -453.920209
Enthalpy at 298.15 K (Hartree): -453.919265
Free energy at 298.15 K (Hartree): -453.959835
Heat capacity at 298.15 K (cal/mol K): 29.385
Atomization energy at 0 K (kcal/mol): -1503.22918495
Atomization energy at 298.15 K (kcal/mol): -1511.716871684
Atomization enthalpy at 298.15 K (kcal/mol): -1520.013795682
Atomization free energy at 298.15 K (kcal/mol): -1399.86590247