Molecule SMILES: N#CC1NC2C3OC1C23
Rotational constants A, B, C (GHz): 3.90297, 1.47482, 1.30334
Dipole moment mu (Debye): 6.1362
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 952.6374
Zero-point vibrational energy (Hartree): 0.114782
Internal energy at 0 K (Hartree): -416.754945
Internal energy at 298.15 K (Hartree): -416.748339
Enthalpy at 298.15 K (Hartree): -416.747395
Free energy at 298.15 K (Hartree): -416.786078
Heat capacity at 298.15 K (cal/mol K): 26.127
Atomization energy at 0 K (kcal/mol): -1531.356648366
Atomization energy at 298.15 K (kcal/mol): -1540.543380126
Atomization enthalpy at 298.15 K (kcal/mol): -1548.840304124
Atomization free energy at 298.15 K (kcal/mol): -1427.763697592