Molecule SMILES: C1CN1CC#CCO
Rotational constants A, B, C (GHz): 4.53976, 0.91987, 0.85715
Dipole moment mu (Debye): 0.9441
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1360.4361
Zero-point vibrational energy (Hartree): 0.141072
Internal energy at 0 K (Hartree): -363.786488
Internal energy at 298.15 K (Hartree): -363.777577
Enthalpy at 298.15 K (Hartree): -363.776632
Free energy at 298.15 K (Hartree): -363.821636
Heat capacity at 298.15 K (cal/mol K): 30.869
Atomization energy at 0 K (kcal/mol): -1603.2597671311
Atomization energy at 298.15 K (kcal/mol): -1612.7771961341
Atomization enthalpy at 298.15 K (kcal/mol): -1622.260112142
Atomization free energy at 298.15 K (kcal/mol): -1491.5650476581