Molecule SMILES: Cc1ncc(c(=O)o1)O
Rotational constants A, B, C (GHz): 3.3311, 1.43003, 1.00675
Dipole moment mu (Debye): 1.6948
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 1102.9618
Zero-point vibrational energy (Hartree): 0.100982
Internal energy at 0 K (Hartree): -473.896749
Internal energy at 298.15 K (Hartree): -473.889044
Enthalpy at 298.15 K (Hartree): -473.8881
Free energy at 298.15 K (Hartree): -473.929046
Heat capacity at 298.15 K (cal/mol K): 28.557
Atomization energy at 0 K (kcal/mol): -1495.9350203341
Atomization energy at 298.15 K (kcal/mol): -1503.54293945
Atomization enthalpy at 298.15 K (kcal/mol): -1511.2468674431
Atomization free energy at 298.15 K (kcal/mol): -1399.554030497