Molecule SMILES: c1c2c(on1)CC(=O)C2
Rotational constants A, B, C (GHz): 4.79704, 1.26172, 1.01148
Dipole moment mu (Debye): 1.3672
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1074.21
Zero-point vibrational energy (Hartree): 0.102398
Internal energy at 0 K (Hartree): -436.703029
Internal energy at 298.15 K (Hartree): -436.69638
Enthalpy at 298.15 K (Hartree): -436.695436
Free energy at 298.15 K (Hartree): -436.734467
Heat capacity at 298.15 K (cal/mol K): 25.429
Atomization energy at 0 K (kcal/mol): -1511.0498296171
Atomization energy at 298.15 K (kcal/mol): -1519.321025746
Atomization enthalpy at 298.15 K (kcal/mol): -1527.024953739
Atomization free energy at 298.15 K (kcal/mol): -1414.3858332211