Molecule SMILES: O=C1NC2(CC2)C2CN12
Rotational constants A, B, C (GHz): 3.20916, 1.50263, 1.18781
Dipole moment mu (Debye): 4.9017
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1044.4151
Zero-point vibrational energy (Hartree): 0.137275
Internal energy at 0 K (Hartree): -418.007201
Internal energy at 298.15 K (Hartree): -417.999724
Enthalpy at 298.15 K (Hartree): -417.99878
Free energy at 298.15 K (Hartree): -418.039243
Heat capacity at 298.15 K (cal/mol K): 29.431
Atomization energy at 0 K (kcal/mol): -1689.3069387561
Atomization energy at 298.15 K (kcal/mol): -1699.724215665
Atomization enthalpy at 298.15 K (kcal/mol): -1709.207131673
Atomization free energy at 298.15 K (kcal/mol): -1572.913431891