Molecule SMILES: CCC#CC1CN=CO1
Rotational constants A, B, C (GHz): 4.11919, 0.72611, 0.69617
Dipole moment mu (Debye): 2.1451
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1688.6778
Zero-point vibrational energy (Hartree): 0.147685
Internal energy at 0 K (Hartree): -401.937676
Internal energy at 298.15 K (Hartree): -401.928449
Enthalpy at 298.15 K (Hartree): -401.927505
Free energy at 298.15 K (Hartree): -401.975104
Heat capacity at 298.15 K (cal/mol K): 31.89
Atomization energy at 0 K (kcal/mol): -1794.2835468751
Atomization energy at 298.15 K (kcal/mol): -1804.4918632871
Atomization enthalpy at 298.15 K (kcal/mol): -1814.5677753
Atomization free energy at 298.15 K (kcal/mol): -1674.8924295171