Molecule SMILES: c1c(cn2c1CC2)C=O
Rotational constants A, B, C (GHz): 5.72394, 1.03086, 0.88334
Dipole moment mu (Debye): 5.4947
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1258.5618
Zero-point vibrational energy (Hartree): 0.126086
Internal energy at 0 K (Hartree): -400.768327
Internal energy at 298.15 K (Hartree): -400.760915
Enthalpy at 298.15 K (Hartree): -400.75997
Free energy at 298.15 K (Hartree): -400.800497
Heat capacity at 298.15 K (cal/mol K): 27.658
Atomization energy at 0 K (kcal/mol): -1688.358145148
Atomization energy at 298.15 K (kcal/mol): -1697.9282849071
Atomization enthalpy at 298.15 K (kcal/mol): -1706.817577401
Atomization free energy at 298.15 K (kcal/mol): -1579.03854724