Molecule SMILES: c1c(c2c(o1)ocn2)N
Rotational constants A, B, C (GHz): 3.44365, 1.69876, 1.139
Dipole moment mu (Debye): 1.6119
Isotropic polarizability alpha (Bohr^3): 64.69
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 969.5453
Zero-point vibrational energy (Hartree): 0.091941
Internal energy at 0 K (Hartree): -452.754935
Internal energy at 298.15 K (Hartree): -452.74825
Enthalpy at 298.15 K (Hartree): -452.747306
Free energy at 298.15 K (Hartree): -452.785877
Heat capacity at 298.15 K (cal/mol K): 25.976
Atomization energy at 0 K (kcal/mol): -1395.017140427
Atomization energy at 298.15 K (kcal/mol): -1402.376565979
Atomization enthalpy at 298.15 K (kcal/mol): -1409.487497967
Atomization free energy at 298.15 K (kcal/mol): -1304.419273534