Molecule SMILES: N#CC12NCC1C1OC21
Rotational constants A, B, C (GHz): 3.00692, 1.62502, 1.32619
Dipole moment mu (Debye): 2.8694
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 953.31
Zero-point vibrational energy (Hartree): 0.113393
Internal energy at 0 K (Hartree): -416.73324
Internal energy at 298.15 K (Hartree): -416.726215
Enthalpy at 298.15 K (Hartree): -416.725271
Free energy at 298.15 K (Hartree): -416.764647
Heat capacity at 298.15 K (cal/mol K): 27.413
Atomization energy at 0 K (kcal/mol): -1517.736565521
Atomization energy at 298.15 K (kcal/mol): -1526.6603710101
Atomization enthalpy at 298.15 K (kcal/mol): -1534.957295008
Atomization free energy at 298.15 K (kcal/mol): -1414.315552213