Molecule SMILES: N#CC1CCOC1C#N
Rotational constants A, B, C (GHz): 2.2485, 1.60203, 1.12621
Dipole moment mu (Debye): 5.3521
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.3023
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1069.6722
Zero-point vibrational energy (Hartree): 0.113877
Internal energy at 0 K (Hartree): -416.830306
Internal energy at 298.15 K (Hartree): -416.822104
Enthalpy at 298.15 K (Hartree): -416.821159
Free energy at 298.15 K (Hartree): -416.864053
Heat capacity at 298.15 K (cal/mol K): 28.742
Atomization energy at 0 K (kcal/mol): -1578.646354115
Atomization energy at 298.15 K (kcal/mol): -1586.8315815111
Atomization enthalpy at 298.15 K (kcal/mol): -1595.127878
Atomization free energy at 298.15 K (kcal/mol): -1476.693711867