Molecule SMILES: N=COC1CC2(CN2)C1
Rotational constants A, B, C (GHz): 6.50491, 0.71996, 0.70529
Dipole moment mu (Debye): 4.0209
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1612.3895
Zero-point vibrational energy (Hartree): 0.159089
Internal energy at 0 K (Hartree): -419.161586
Internal energy at 298.15 K (Hartree): -419.152792
Enthalpy at 298.15 K (Hartree): -419.151848
Free energy at 298.15 K (Hartree): -419.196425
Heat capacity at 298.15 K (cal/mol K): 32.294
Atomization energy at 0 K (kcal/mol): -1785.842295807
Atomization energy at 298.15 K (kcal/mol): -1797.210248851
Atomization enthalpy at 298.15 K (kcal/mol): -1807.879156869
Atomization free energy at 298.15 K (kcal/mol): -1657.832969843