Molecule SMILES: Cc1cc(n[nH]1)OC=O
Rotational constants A, B, C (GHz): 6.90768, 0.82545, 0.7511
Dipole moment mu (Debye): 6.2307
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1445.2689
Zero-point vibrational energy (Hartree): 0.112588
Internal energy at 0 K (Hartree): -453.992312
Internal energy at 298.15 K (Hartree): -453.983783
Enthalpy at 298.15 K (Hartree): -453.982839
Free energy at 298.15 K (Hartree): -454.026668
Heat capacity at 298.15 K (cal/mol K): 29.573
Atomization energy at 0 K (kcal/mol): -1543.6307244061
Atomization energy at 298.15 K (kcal/mol): -1551.61012885
Atomization enthalpy at 298.15 K (kcal/mol): -1559.9070528481
Atomization free energy at 298.15 K (kcal/mol): -1441.804211467