Molecule SMILES: N#CC1OC2C3NC1C23
Rotational constants A, B, C (GHz): 3.89423, 1.48752, 1.31941
Dipole moment mu (Debye): 5.9476
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 946.5787
Zero-point vibrational energy (Hartree): 0.114805
Internal energy at 0 K (Hartree): -416.751505
Internal energy at 298.15 K (Hartree): -416.744939
Enthalpy at 298.15 K (Hartree): -416.743995
Free energy at 298.15 K (Hartree): -416.782561
Heat capacity at 298.15 K (cal/mol K): 25.989
Atomization energy at 0 K (kcal/mol): -1529.198017406
Atomization energy at 298.15 K (kcal/mol): -1538.409849526
Atomization enthalpy at 298.15 K (kcal/mol): -1546.706773524
Atomization free energy at 298.15 K (kcal/mol): -1425.556748439