Molecule SMILES: CC#CC1CN=CO1
Rotational constants A, B, C (GHz): 5.83455, 1.07085, 1.00212
Dipole moment mu (Debye): 2.1772
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1182.9453
Zero-point vibrational energy (Hartree): 0.118868
Internal energy at 0 K (Hartree): -362.649753
Internal energy at 298.15 K (Hartree): -362.64167
Enthalpy at 298.15 K (Hartree): -362.640726
Free energy at 298.15 K (Hartree): -362.684799
Heat capacity at 298.15 K (cal/mol K): 27.196
Atomization energy at 0 K (kcal/mol): -1517.79994393
Atomization energy at 298.15 K (kcal/mol): -1526.059844897
Atomization enthalpy at 298.15 K (kcal/mol): -1534.357396404
Atomization free energy at 298.15 K (kcal/mol): -1419.4121803111