Molecule SMILES: c1c(c([nH]c1O)C=O)N
Rotational constants A, B, C (GHz): 2.30955, 1.46164, 0.89589
Dipole moment mu (Debye): 5.2741
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.1917
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 1207.4068
Zero-point vibrational energy (Hartree): 0.11329
Internal energy at 0 K (Hartree): -453.998115
Internal energy at 298.15 K (Hartree): -453.989661
Enthalpy at 298.15 K (Hartree): -453.988717
Free energy at 298.15 K (Hartree): -454.030906
Heat capacity at 298.15 K (cal/mol K): 31.824
Atomization energy at 0 K (kcal/mol): -1547.272159133
Atomization energy at 298.15 K (kcal/mol): -1555.298626752
Atomization enthalpy at 298.15 K (kcal/mol): -1563.59555075
Atomization free energy at 298.15 K (kcal/mol): -1444.463594609