Molecule SMILES: O=CC#CC12CN(C1)C2
Rotational constants A, B, C (GHz): 5.85834, 0.68872, 0.67959
Dipole moment mu (Debye): 2.2501
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0705
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1629.284
Zero-point vibrational energy (Hartree): 0.124275
Internal energy at 0 K (Hartree): -400.640924
Internal energy at 298.15 K (Hartree): -400.632795
Enthalpy at 298.15 K (Hartree): -400.63185
Free energy at 298.15 K (Hartree): -400.675979
Heat capacity at 298.15 K (cal/mol K): 28.919
Atomization energy at 0 K (kcal/mol): -1608.4116160211
Atomization energy at 298.15 K (kcal/mol): -1617.531831827
Atomization enthalpy at 298.15 K (kcal/mol): -1626.421124321
Atomization free energy at 298.15 K (kcal/mol): -1500.9023815781