Molecule SMILES: c1c2n(c(=O)cn1)CC2
Rotational constants A, B, C (GHz): 2.56277, 2.03604, 1.1512
Dipole moment mu (Debye): 4.9343
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.1745
Electronic spatial extent r2 (Bohr^2): 994.0877
Zero-point vibrational energy (Hartree): 0.115627
Internal energy at 0 K (Hartree): -416.845544
Internal energy at 298.15 K (Hartree): -416.838793
Enthalpy at 298.15 K (Hartree): -416.837849
Free energy at 298.15 K (Hartree): -416.876767
Heat capacity at 298.15 K (cal/mol K): 26.003
Atomization energy at 0 K (kcal/mol): -1588.2083362571
Atomization energy at 298.15 K (kcal/mol): -1597.304079212
Atomization enthalpy at 298.15 K (kcal/mol): -1605.60100321
Atomization free energy at 298.15 K (kcal/mol): -1484.671861293