Molecule SMILES: N#CC12COC(CN1)C2
Rotational constants A, B, C (GHz): 3.35546, 1.45092, 1.29874
Dipole moment mu (Debye): 3.5173
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 997.5478
Zero-point vibrational energy (Hartree): 0.139336
Internal energy at 0 K (Hartree): -418.014032
Internal energy at 298.15 K (Hartree): -418.006958
Enthalpy at 298.15 K (Hartree): -418.006014
Free energy at 298.15 K (Hartree): -418.045403
Heat capacity at 298.15 K (cal/mol K): 28.143
Atomization energy at 0 K (kcal/mol): -1693.593452735
Atomization energy at 298.15 K (kcal/mol): -1704.263615771
Atomization enthalpy at 298.15 K (kcal/mol): -1713.746531779
Atomization free energy at 298.15 K (kcal/mol): -1576.778887331