Molecule SMILES: c1c(c(cn1C=O)O)N
Rotational constants A, B, C (GHz): 3.72306, 1.11709, 0.86009
Dipole moment mu (Debye): 3.0477
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 1250.7915
Zero-point vibrational energy (Hartree): 0.113089
Internal energy at 0 K (Hartree): -453.989756
Internal energy at 298.15 K (Hartree): -453.981364
Enthalpy at 298.15 K (Hartree): -453.98042
Free energy at 298.15 K (Hartree): -454.022492
Heat capacity at 298.15 K (cal/mol K): 31.506
Atomization energy at 0 K (kcal/mol): -1542.026811402
Atomization energy at 298.15 K (kcal/mol): -1550.092184579
Atomization enthalpy at 298.15 K (kcal/mol): -1558.389108577
Atomization free energy at 298.15 K (kcal/mol): -1439.183733883