Molecule SMILES: c1c2c([nH]c1N)OCO2
Rotational constants A, B, C (GHz): 4.9653, 1.24343, 1.01003
Dipole moment mu (Debye): 1.9605
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.1613
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1110.0587
Zero-point vibrational energy (Hartree): 0.114829
Internal energy at 0 K (Hartree): -453.931645
Internal energy at 298.15 K (Hartree): -453.924082
Enthalpy at 298.15 K (Hartree): -453.923138
Free energy at 298.15 K (Hartree): -453.963621
Heat capacity at 298.15 K (cal/mol K): 28.71
Atomization energy at 0 K (kcal/mol): -1505.561635903
Atomization energy at 298.15 K (kcal/mol): -1514.147214041
Atomization enthalpy at 298.15 K (kcal/mol): -1522.444138039
Atomization free energy at 298.15 K (kcal/mol): -1402.241651544