Molecule SMILES: c1c[nH]c(=O)c(c1O)N
Rotational constants A, B, C (GHz): 2.36461, 1.87358, 1.04651
Dipole moment mu (Debye): 4.4725
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.1778
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.1681
Electronic spatial extent r2 (Bohr^2): 1058.4512
Zero-point vibrational energy (Hartree): 0.114769
Internal energy at 0 K (Hartree): -454.020336
Internal energy at 298.15 K (Hartree): -454.012493
Enthalpy at 298.15 K (Hartree): -454.011549
Free energy at 298.15 K (Hartree): -454.052194
Heat capacity at 298.15 K (cal/mol K): 30.817
Atomization energy at 0 K (kcal/mol): -1561.216036622
Atomization energy at 298.15 K (kcal/mol): -1569.62591224
Atomization enthalpy at 298.15 K (kcal/mol): -1577.922836238
Atomization free energy at 298.15 K (kcal/mol): -1457.822006201