Molecule SMILES: c1c(c(c(o1)N)C=O)N
Rotational constants A, B, C (GHz): 2.38962, 1.69441, 0.99348
Dipole moment mu (Debye): 2.6464
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.1885
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.1661
Electronic spatial extent r2 (Bohr^2): 1110.3433
Zero-point vibrational energy (Hartree): 0.113284
Internal energy at 0 K (Hartree): -453.989911
Internal energy at 298.15 K (Hartree): -453.981598
Enthalpy at 298.15 K (Hartree): -453.980654
Free energy at 298.15 K (Hartree): -454.022342
Heat capacity at 298.15 K (cal/mol K): 31.556
Atomization energy at 0 K (kcal/mol): -1542.1240752971
Atomization energy at 298.15 K (kcal/mol): -1550.239021685
Atomization enthalpy at 298.15 K (kcal/mol): -1558.535945683
Atomization free energy at 298.15 K (kcal/mol): -1439.089607533