Molecule SMILES: c1c2c(oc1N)OCO2
Rotational constants A, B, C (GHz): 5.00062, 1.26613, 1.02612
Dipole moment mu (Debye): 0.9248
Isotropic polarizability alpha (Bohr^3): 65.49
HOMO energy (Hartree): -0.1783
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1084.3752
Zero-point vibrational energy (Hartree): 0.101972
Internal energy at 0 K (Hartree): -473.79985
Internal energy at 298.15 K (Hartree): -473.792496
Enthalpy at 298.15 K (Hartree): -473.791552
Free energy at 298.15 K (Hartree): -473.83167
Heat capacity at 298.15 K (cal/mol K): 27.577
Atomization energy at 0 K (kcal/mol): -1435.1300257431
Atomization energy at 298.15 K (kcal/mol): -1442.958200518
Atomization enthalpy at 298.15 K (kcal/mol): -1450.6621285111
Atomization free energy at 298.15 K (kcal/mol): -1338.449714113