Molecule SMILES: CN1CCc2c1nco2
Rotational constants A, B, C (GHz): 3.04519, 1.69677, 1.12775
Dipole moment mu (Debye): 1.8403
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.1865
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 1050.3563
Zero-point vibrational energy (Hartree): 0.138753
Internal energy at 0 K (Hartree): -418.020269
Internal energy at 298.15 K (Hartree): -418.012871
Enthalpy at 298.15 K (Hartree): -418.011927
Free energy at 298.15 K (Hartree): -418.052135
Heat capacity at 298.15 K (cal/mol K): 28.037
Atomization energy at 0 K (kcal/mol): -1697.507226368
Atomization energy at 298.15 K (kcal/mol): -1707.9740764881
Atomization enthalpy at 298.15 K (kcal/mol): -1717.456992496
Atomization free energy at 298.15 K (kcal/mol): -1581.0032779191