Molecule SMILES: N#CC1OCC1C1CN1
Rotational constants A, B, C (GHz): 2.38021, 1.52202, 1.08447
Dipole moment mu (Debye): 5.1493
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1116.9417
Zero-point vibrational energy (Hartree): 0.136707
Internal energy at 0 K (Hartree): -417.956808
Internal energy at 298.15 K (Hartree): -417.948489
Enthalpy at 298.15 K (Hartree): -417.947545
Free energy at 298.15 K (Hartree): -417.991201
Heat capacity at 298.15 K (cal/mol K): 29.843
Atomization energy at 0 K (kcal/mol): -1657.6848777191
Atomization energy at 298.15 K (kcal/mol): -1667.57379205
Atomization enthalpy at 298.15 K (kcal/mol): -1677.056708058
Atomization free energy at 298.15 K (kcal/mol): -1542.766644513