Molecule SMILES: c1nc2c(o1)CC(=O)C2
Rotational constants A, B, C (GHz): 4.7501, 1.29476, 1.03043
Dipole moment mu (Debye): 1.884
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1059.4385
Zero-point vibrational energy (Hartree): 0.102904
Internal energy at 0 K (Hartree): -436.737088
Internal energy at 298.15 K (Hartree): -436.730482
Enthalpy at 298.15 K (Hartree): -436.729538
Free energy at 298.15 K (Hartree): -436.768447
Heat capacity at 298.15 K (cal/mol K): 25.221
Atomization energy at 0 K (kcal/mol): -1532.4221586481
Atomization energy at 298.15 K (kcal/mol): -1540.7203376641
Atomization enthalpy at 298.15 K (kcal/mol): -1548.424265657
Atomization free energy at 298.15 K (kcal/mol): -1435.708589041