Molecule SMILES: CC#CC1CN1CCO
Rotational constants A, B, C (GHz): 3.29596, 0.757, 0.67248
Dipole moment mu (Debye): 1.7683
Isotropic polarizability alpha (Bohr^3): 86.03
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1725.8475
Zero-point vibrational energy (Hartree): 0.16882
Internal energy at 0 K (Hartree): -403.086353
Internal energy at 298.15 K (Hartree): -403.075833
Enthalpy at 298.15 K (Hartree): -403.074889
Free energy at 298.15 K (Hartree): -403.124342
Heat capacity at 298.15 K (cal/mol K): 36.484
Atomization energy at 0 K (kcal/mol): -1887.237082554
Atomization energy at 298.15 K (kcal/mol): -1898.411135317
Atomization enthalpy at 298.15 K (kcal/mol): -1909.67303934
Atomization free energy at 298.15 K (kcal/mol): -1754.8270359731