Molecule SMILES: c1c2n(c(=O)o1)CC2
Rotational constants A, B, C (GHz): 4.14064, 2.20237, 1.46647
Dipole moment mu (Debye): 5.5337
Isotropic polarizability alpha (Bohr^3): 60.25
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 791.026
Zero-point vibrational energy (Hartree): 0.0973
Internal energy at 0 K (Hartree): -398.61075
Internal energy at 298.15 K (Hartree): -398.604489
Enthalpy at 298.15 K (Hartree): -398.603545
Free energy at 298.15 K (Hartree): -398.641918
Heat capacity at 298.15 K (cal/mol K): 22.955
Atomization energy at 0 K (kcal/mol): -1356.9919775541
Atomization energy at 298.15 K (kcal/mol): -1364.617466922
Atomization enthalpy at 298.15 K (kcal/mol): -1371.729026419
Atomization free energy at 298.15 K (kcal/mol): -1269.285672133