Molecule SMILES: N#CC12COC3C(N1)C23
Rotational constants A, B, C (GHz): 3.54868, 1.54942, 1.33472
Dipole moment mu (Debye): 3.6144
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 938.1531
Zero-point vibrational energy (Hartree): 0.114926
Internal energy at 0 K (Hartree): -416.763401
Internal energy at 298.15 K (Hartree): -416.756787
Enthalpy at 298.15 K (Hartree): -416.755843
Free energy at 298.15 K (Hartree): -416.794361
Heat capacity at 298.15 K (cal/mol K): 26.24
Atomization energy at 0 K (kcal/mol): -1536.66286447
Atomization energy at 298.15 K (kcal/mol): -1545.844576158
Atomization enthalpy at 298.15 K (kcal/mol): -1554.141500156
Atomization free energy at 298.15 K (kcal/mol): -1432.961354639