Molecule SMILES: C#CC1(CCO1)C1CN1
Rotational constants A, B, C (GHz): 2.1794, 1.68276, 1.16677
Dipole moment mu (Debye): 2.7658
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1101.7571
Zero-point vibrational energy (Hartree): 0.146904
Internal energy at 0 K (Hartree): -401.860162
Internal energy at 298.15 K (Hartree): -401.851501
Enthalpy at 298.15 K (Hartree): -401.850556
Free energy at 298.15 K (Hartree): -401.893799
Heat capacity at 298.15 K (cal/mol K): 32.361
Atomization energy at 0 K (kcal/mol): -1745.6428142491
Atomization energy at 298.15 K (kcal/mol): -1756.2063007551
Atomization enthalpy at 298.15 K (kcal/mol): -1766.281585259
Atomization free energy at 298.15 K (kcal/mol): -1623.8728102721