Molecule SMILES: O=C1CNC2CN(C2)C1
Rotational constants A, B, C (GHz): 2.6746, 1.69723, 1.31459
Dipole moment mu (Debye): 2.1159
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1007.6738
Zero-point vibrational energy (Hartree): 0.162062
Internal energy at 0 K (Hartree): -419.177833
Internal energy at 298.15 K (Hartree): -419.170306
Enthalpy at 298.15 K (Hartree): -419.169361
Free energy at 298.15 K (Hartree): -419.209918
Heat capacity at 298.15 K (cal/mol K): 29.945
Atomization energy at 0 K (kcal/mol): -1796.0374345301
Atomization energy at 298.15 K (kcal/mol): -1808.200441477
Atomization enthalpy at 298.15 K (kcal/mol): -1818.868721986
Atomization free energy at 298.15 K (kcal/mol): -1666.2999487801