Molecule SMILES: Cc1cc(nn1C=O)O
Rotational constants A, B, C (GHz): 2.44189, 1.48611, 0.92921
Dipole moment mu (Debye): 3.8566
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1183.0118
Zero-point vibrational energy (Hartree): 0.112995
Internal energy at 0 K (Hartree): -453.991856
Internal energy at 298.15 K (Hartree): -453.983806
Enthalpy at 298.15 K (Hartree): -453.982862
Free energy at 298.15 K (Hartree): -454.024509
Heat capacity at 298.15 K (cal/mol K): 29.689
Atomization energy at 0 K (kcal/mol): -1543.344580302
Atomization energy at 298.15 K (kcal/mol): -1551.624561557
Atomization enthalpy at 298.15 K (kcal/mol): -1559.9214855551
Atomization free energy at 298.15 K (kcal/mol): -1440.4494195361