Molecule SMILES: N#CCC1OC2CNC12
Rotational constants A, B, C (GHz): 4.10896, 1.04141, 0.97867
Dipole moment mu (Debye): 6.5596
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1222.3617
Zero-point vibrational energy (Hartree): 0.137091
Internal energy at 0 K (Hartree): -417.96925
Internal energy at 298.15 K (Hartree): -417.961395
Enthalpy at 298.15 K (Hartree): -417.960451
Free energy at 298.15 K (Hartree): -418.002373
Heat capacity at 298.15 K (cal/mol K): 29.276
Atomization energy at 0 K (kcal/mol): -1665.492344697
Atomization energy at 298.15 K (kcal/mol): -1675.672423204
Atomization enthalpy at 298.15 K (kcal/mol): -1685.155339212
Atomization free energy at 298.15 K (kcal/mol): -1549.777175061