Molecule SMILES: Cc1c([nH]c(n1)C=O)O
Rotational constants A, B, C (GHz): 3.44552, 1.12487, 0.85251
Dipole moment mu (Debye): 6.0695
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.1684
Electronic spatial extent r2 (Bohr^2): 1276.3273
Zero-point vibrational energy (Hartree): 0.111774
Internal energy at 0 K (Hartree): -453.996511
Internal energy at 298.15 K (Hartree): -453.987753
Enthalpy at 298.15 K (Hartree): -453.986809
Free energy at 298.15 K (Hartree): -454.030729
Heat capacity at 298.15 K (cal/mol K): 30.927
Atomization energy at 0 K (kcal/mol): -1546.2656346971
Atomization energy at 298.15 K (kcal/mol): -1554.1013395801
Atomization enthalpy at 298.15 K (kcal/mol): -1562.398263578
Atomization free energy at 298.15 K (kcal/mol): -1444.352525516