Molecule SMILES: NC1(CC1O)C#CC#N
Rotational constants A, B, C (GHz): 4.54927, 0.70165, 0.67705
Dipole moment mu (Debye): 4.4549
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1611.1023
Zero-point vibrational energy (Hartree): 0.112199
Internal energy at 0 K (Hartree): -416.770129
Internal energy at 298.15 K (Hartree): -416.76126
Enthalpy at 298.15 K (Hartree): -416.760316
Free energy at 298.15 K (Hartree): -416.804057
Heat capacity at 298.15 K (cal/mol K): 32.565
Atomization energy at 0 K (kcal/mol): -1540.884745022
Atomization energy at 298.15 K (kcal/mol): -1548.651423915
Atomization enthalpy at 298.15 K (kcal/mol): -1556.948347913
Atomization free energy at 298.15 K (kcal/mol): -1439.045681903