Molecule SMILES: c1c(c(c([nH]1)O)C=O)N
Rotational constants A, B, C (GHz): 2.52417, 1.65099, 0.99964
Dipole moment mu (Debye): 4.1321
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.1881
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1101.5663
Zero-point vibrational energy (Hartree): 0.113812
Internal energy at 0 K (Hartree): -454.002034
Internal energy at 298.15 K (Hartree): -453.994007
Enthalpy at 298.15 K (Hartree): -453.993063
Free energy at 298.15 K (Hartree): -454.034241
Heat capacity at 298.15 K (cal/mol K): 30.55
Atomization energy at 0 K (kcal/mol): -1549.731366904
Atomization energy at 298.15 K (kcal/mol): -1558.025780866
Atomization enthalpy at 298.15 K (kcal/mol): -1566.322704864
Atomization free energy at 298.15 K (kcal/mol): -1446.556337124