Molecule SMILES: COCC#CC1CN1
Rotational constants A, B, C (GHz): 8.27325, 0.68096, 0.66025
Dipole moment mu (Debye): 1.7988
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1705.9671
Zero-point vibrational energy (Hartree): 0.140989
Internal energy at 0 K (Hartree): -363.7856
Internal energy at 298.15 K (Hartree): -363.776548
Enthalpy at 298.15 K (Hartree): -363.775603
Free energy at 298.15 K (Hartree): -363.821133
Heat capacity at 298.15 K (cal/mol K): 30.533
Atomization energy at 0 K (kcal/mol): -1602.702539139
Atomization energy at 298.15 K (kcal/mol): -1612.131489373
Atomization enthalpy at 298.15 K (kcal/mol): -1621.614405381
Atomization free energy at 298.15 K (kcal/mol): -1491.249410631