Molecule SMILES: c1c2c(on1)C(=O)CC2
Rotational constants A, B, C (GHz): 3.14184, 1.67054, 1.10545
Dipole moment mu (Debye): 4.8633
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0731
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 1009.222
Zero-point vibrational energy (Hartree): 0.103074
Internal energy at 0 K (Hartree): -436.70213
Internal energy at 298.15 K (Hartree): -436.695471
Enthalpy at 298.15 K (Hartree): -436.694527
Free energy at 298.15 K (Hartree): -436.733611
Heat capacity at 298.15 K (cal/mol K): 25.093
Atomization energy at 0 K (kcal/mol): -1510.4856990261
Atomization energy at 298.15 K (kcal/mol): -1518.750620065
Atomization enthalpy at 298.15 K (kcal/mol): -1526.454548058
Atomization free energy at 298.15 K (kcal/mol): -1413.8486855171