Molecule SMILES: C#CC1OC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.16971, 1.91844, 1.23233
Dipole moment mu (Debye): 4.6734
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 991.7636
Zero-point vibrational energy (Hartree): 0.099739
Internal energy at 0 K (Hartree): -399.470085
Internal energy at 298.15 K (Hartree): -399.462321
Enthalpy at 298.15 K (Hartree): -399.461377
Free energy at 298.15 K (Hartree): -399.502566
Heat capacity at 298.15 K (cal/mol K): 28.895
Atomization energy at 0 K (kcal/mol): -1501.551225884
Atomization energy at 298.15 K (kcal/mol): -1509.123376987
Atomization enthalpy at 298.15 K (kcal/mol): -1516.82730498
Atomization free energy at 298.15 K (kcal/mol): -1405.797745047