Molecule SMILES: OC1CN(CC2CN2)C1
Rotational constants A, B, C (GHz): 4.45701, 0.77872, 0.74443
Dipole moment mu (Debye): 2.2926
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1582.7178
Zero-point vibrational energy (Hartree): 0.18303
Internal energy at 0 K (Hartree): -420.340034
Internal energy at 298.15 K (Hartree): -420.33094
Enthalpy at 298.15 K (Hartree): -420.329996
Free energy at 298.15 K (Hartree): -420.374969
Heat capacity at 298.15 K (cal/mol K): 33.759
Atomization energy at 0 K (kcal/mol): -1897.477401925
Atomization energy at 298.15 K (kcal/mol): -1910.4342077571
Atomization enthalpy at 298.15 K (kcal/mol): -1922.289107785
Atomization free energy at 298.15 K (kcal/mol): -1756.157355053