Molecule SMILES: COC(C#N)C#CC#N
Rotational constants A, B, C (GHz): 3.36564, 0.75228, 0.62966
Dipole moment mu (Debye): 4.8194
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.309
LUMO energy (Hartree): -0.0754
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1650.6517
Zero-point vibrational energy (Hartree): 0.087256
Internal energy at 0 K (Hartree): -415.574166
Internal energy at 298.15 K (Hartree): -415.564902
Enthalpy at 298.15 K (Hartree): -415.563958
Free energy at 298.15 K (Hartree): -415.609314
Heat capacity at 298.15 K (cal/mol K): 30.899
Atomization energy at 0 K (kcal/mol): -1418.258818769
Atomization energy at 298.15 K (kcal/mol): -1424.000526119
Atomization enthalpy at 298.15 K (kcal/mol): -1431.111458107
Atomization free energy at 298.15 K (kcal/mol): -1330.556278402