Molecule SMILES: c1c2c(c([nH]1)N)OCO2
Rotational constants A, B, C (GHz): 3.29906, 1.58437, 1.08743
Dipole moment mu (Debye): 1.172
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.1901
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1039.7646
Zero-point vibrational energy (Hartree): 0.114983
Internal energy at 0 K (Hartree): -453.939399
Internal energy at 298.15 K (Hartree): -453.931752
Enthalpy at 298.15 K (Hartree): -453.930807
Free energy at 298.15 K (Hartree): -453.971537
Heat capacity at 298.15 K (cal/mol K): 28.775
Atomization energy at 0 K (kcal/mol): -1510.427340689
Atomization energy at 298.15 K (kcal/mol): -1518.960208071
Atomization enthalpy at 298.15 K (kcal/mol): -1527.25650456
Atomization free energy at 298.15 K (kcal/mol): -1407.209012788