Molecule SMILES: c1cnn2c1CC(=O)C2
Rotational constants A, B, C (GHz): 4.76465, 1.32049, 1.04744
Dipole moment mu (Debye): 1.5521
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1063.022
Zero-point vibrational energy (Hartree): 0.115474
Internal energy at 0 K (Hartree): -416.85538
Internal energy at 298.15 K (Hartree): -416.848662
Enthalpy at 298.15 K (Hartree): -416.847718
Free energy at 298.15 K (Hartree): -416.886863
Heat capacity at 298.15 K (cal/mol K): 25.794
Atomization energy at 0 K (kcal/mol): -1594.380514781
Atomization energy at 298.15 K (kcal/mol): -1603.496965533
Atomization enthalpy at 298.15 K (kcal/mol): -1611.793889531
Atomization free energy at 298.15 K (kcal/mol): -1491.007192157