Molecule SMILES: O=C(C#C)C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.15261, 1.69776, 1.03872
Dipole moment mu (Debye): 2.5634
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0751
HOMO-LUMO gap (Hartree): 0.1822
Electronic spatial extent r2 (Bohr^2): 1104.4172
Zero-point vibrational energy (Hartree): 0.097825
Internal energy at 0 K (Hartree): -399.458846
Internal energy at 298.15 K (Hartree): -399.450044
Enthalpy at 298.15 K (Hartree): -399.4491
Free energy at 298.15 K (Hartree): -399.492591
Heat capacity at 298.15 K (cal/mol K): 32.135
Atomization energy at 0 K (kcal/mol): -1494.4986522331
Atomization energy at 298.15 K (kcal/mol): -1501.4194489941
Atomization enthalpy at 298.15 K (kcal/mol): -1509.123376987
Atomization free energy at 298.15 K (kcal/mol): -1399.538342772