Molecule SMILES: OCCC(O)(C#C)C#N
Rotational constants A, B, C (GHz): 2.19108, 1.10818, 0.91673
Dipole moment mu (Debye): 3.6893
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1316.1013
Zero-point vibrational energy (Hartree): 0.119923
Internal energy at 0 K (Hartree): -437.83836
Internal energy at 298.15 K (Hartree): -437.827852
Enthalpy at 298.15 K (Hartree): -437.826908
Free energy at 298.15 K (Hartree): -437.87423
Heat capacity at 298.15 K (cal/mol K): 36.4
Atomization energy at 0 K (kcal/mol): -1595.6286301821
Atomization energy at 298.15 K (kcal/mol): -1603.255374568
Atomization enthalpy at 298.15 K (kcal/mol): -1612.145294571
Atomization free energy at 298.15 K (kcal/mol): -1488.3747919021