Molecule SMILES: CC#CC(O)C(N)C#N
Rotational constants A, B, C (GHz): 2.46713, 0.9832, 0.83259
Dipole moment mu (Debye): 2.1667
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1449.0796
Zero-point vibrational energy (Hartree): 0.13406
Internal energy at 0 K (Hartree): -417.984633
Internal energy at 298.15 K (Hartree): -417.974077
Enthalpy at 298.15 K (Hartree): -417.973133
Free energy at 298.15 K (Hartree): -418.021792
Heat capacity at 298.15 K (cal/mol K): 36.181
Atomization energy at 0 K (kcal/mol): -1675.145315644
Atomization energy at 298.15 K (kcal/mol): -1683.6304923421
Atomization enthalpy at 298.15 K (kcal/mol): -1693.1134083501
Atomization free energy at 298.15 K (kcal/mol): -1561.962772332