Molecule SMILES: Cn1c(cnn1)C=O
Rotational constants A, B, C (GHz): 3.60661, 1.9274, 1.26622
Dipole moment mu (Debye): 3.8215
Isotropic polarizability alpha (Bohr^3): 63.26
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): -0.0776
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 883.7615
Zero-point vibrational energy (Hartree): 0.096193
Internal energy at 0 K (Hartree): -394.787424
Internal energy at 298.15 K (Hartree): -394.780349
Enthalpy at 298.15 K (Hartree): -394.779405
Free energy at 298.15 K (Hartree): -394.819086
Heat capacity at 298.15 K (cal/mol K): 24.457
Atomization energy at 0 K (kcal/mol): -1306.981392781
Atomization energy at 298.15 K (kcal/mol): -1314.095462314
Atomization enthalpy at 298.15 K (kcal/mol): -1321.207021811
Atomization free energy at 298.15 K (kcal/mol): -1219.22488664