Molecule SMILES: N#CC1C2OCC3C2N13
Rotational constants A, B, C (GHz): 3.02933, 1.7343, 1.53887
Dipole moment mu (Debye): 4.2487
Isotropic polarizability alpha (Bohr^3): 67.55
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 884.4188
Zero-point vibrational energy (Hartree): 0.114939
Internal energy at 0 K (Hartree): -416.763164
Internal energy at 298.15 K (Hartree): -416.75659
Enthalpy at 298.15 K (Hartree): -416.755645
Free energy at 298.15 K (Hartree): -416.794177
Heat capacity at 298.15 K (cal/mol K): 25.696
Atomization energy at 0 K (kcal/mol): -1536.5141448371
Atomization energy at 298.15 K (kcal/mol): -1545.720956885
Atomization enthalpy at 298.15 K (kcal/mol): -1554.017253374
Atomization free energy at 298.15 K (kcal/mol): -1432.845892983