Molecule SMILES: C#CC1CN=COCO1
Rotational constants A, B, C (GHz): 2.49807, 1.53748, 1.32092
Dipole moment mu (Debye): 1.3125
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1017.6777
Zero-point vibrational energy (Hartree): 0.124631
Internal energy at 0 K (Hartree): -437.840967
Internal energy at 298.15 K (Hartree): -437.832961
Enthalpy at 298.15 K (Hartree): -437.832017
Free energy at 298.15 K (Hartree): -437.873736
Heat capacity at 298.15 K (cal/mol K): 29.85
Atomization energy at 0 K (kcal/mol): -1597.264546145
Atomization energy at 298.15 K (kcal/mol): -1606.4613180491
Atomization enthalpy at 298.15 K (kcal/mol): -1615.3512380521
Atomization free energy at 298.15 K (kcal/mol): -1488.064802456