Molecule SMILES: N#CCC1OCC1C#N
Rotational constants A, B, C (GHz): 2.93465, 1.10019, 0.86
Dipole moment mu (Debye): 4.1357
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2901
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1273.0525
Zero-point vibrational energy (Hartree): 0.11262
Internal energy at 0 K (Hartree): -416.810921
Internal energy at 298.15 K (Hartree): -416.802382
Enthalpy at 298.15 K (Hartree): -416.801437
Free energy at 298.15 K (Hartree): -416.845598
Heat capacity at 298.15 K (cal/mol K): 29.396
Atomization energy at 0 K (kcal/mol): -1566.48209215
Atomization energy at 298.15 K (kcal/mol): -1574.455849013
Atomization enthalpy at 298.15 K (kcal/mol): -1582.752145502
Atomization free energy at 298.15 K (kcal/mol): -1465.113033272