Molecule SMILES: c1cnc(=O)n2c1CC2
Rotational constants A, B, C (GHz): 2.63888, 2.02819, 1.16375
Dipole moment mu (Debye): 6.5022
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 986.985
Zero-point vibrational energy (Hartree): 0.115709
Internal energy at 0 K (Hartree): -416.855785
Internal energy at 298.15 K (Hartree): -416.849026
Enthalpy at 298.15 K (Hartree): -416.848081
Free energy at 298.15 K (Hartree): -416.887105
Heat capacity at 298.15 K (cal/mol K): 25.904
Atomization energy at 0 K (kcal/mol): -1594.6346559261
Atomization energy at 298.15 K (kcal/mol): -1603.725378809
Atomization enthalpy at 298.15 K (kcal/mol): -1612.021675298
Atomization free energy at 298.15 K (kcal/mol): -1491.1590493351