Molecule SMILES: c1c2c(on1)CCC2=O
Rotational constants A, B, C (GHz): 3.21518, 1.61879, 1.09116
Dipole moment mu (Debye): 2.5631
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1016.2032
Zero-point vibrational energy (Hartree): 0.103028
Internal energy at 0 K (Hartree): -436.70923
Internal energy at 298.15 K (Hartree): -436.70257
Enthalpy at 298.15 K (Hartree): -436.701626
Free energy at 298.15 K (Hartree): -436.740662
Heat capacity at 298.15 K (cal/mol K): 25.198
Atomization energy at 0 K (kcal/mol): -1514.9410129261
Atomization energy at 298.15 K (kcal/mol): -1523.2053064561
Atomization enthalpy at 298.15 K (kcal/mol): -1530.909234449
Atomization free energy at 298.15 K (kcal/mol): -1418.273251476