Molecule SMILES: N#CC1COC1C1CN1
Rotational constants A, B, C (GHz): 2.46249, 1.50118, 1.09822
Dipole moment mu (Debye): 4.3872
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1111.2273
Zero-point vibrational energy (Hartree): 0.136964
Internal energy at 0 K (Hartree): -417.965647
Internal energy at 298.15 K (Hartree): -417.957332
Enthalpy at 298.15 K (Hartree): -417.956387
Free energy at 298.15 K (Hartree): -417.999865
Heat capacity at 298.15 K (cal/mol K): 29.731
Atomization energy at 0 K (kcal/mol): -1663.23142977
Atomization energy at 298.15 K (kcal/mol): -1673.122854137
Atomization enthalpy at 298.15 K (kcal/mol): -1682.605142636
Atomization free energy at 298.15 K (kcal/mol): -1548.203382489