Molecule SMILES: N#CC1COC(O1)C#N
Rotational constants A, B, C (GHz): 4.91116, 1.03317, 0.97218
Dipole moment mu (Debye): 1.5744
Isotropic polarizability alpha (Bohr^3): 62.53
HOMO energy (Hartree): -0.3234
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1150.6319
Zero-point vibrational energy (Hartree): 0.089649
Internal energy at 0 K (Hartree): -452.748276
Internal energy at 298.15 K (Hartree): -452.740486
Enthalpy at 298.15 K (Hartree): -452.739542
Free energy at 298.15 K (Hartree): -452.781684
Heat capacity at 298.15 K (cal/mol K): 27.053
Atomization energy at 0 K (kcal/mol): -1390.838557996
Atomization energy at 298.15 K (kcal/mol): -1397.504586103
Atomization enthalpy at 298.15 K (kcal/mol): -1404.615518091
Atomization free energy at 298.15 K (kcal/mol): -1301.788128297