Molecule SMILES: CCC(OC=N)C#C
Rotational constants A, B, C (GHz): 2.16389, 1.68843, 0.99356
Dipole moment mu (Debye): 3.159
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1172.886
Zero-point vibrational energy (Hartree): 0.139321
Internal energy at 0 K (Hartree): -363.825955
Internal energy at 298.15 K (Hartree): -363.816601
Enthalpy at 298.15 K (Hartree): -363.815656
Free energy at 298.15 K (Hartree): -363.860684
Heat capacity at 298.15 K (cal/mol K): 32.548
Atomization energy at 0 K (kcal/mol): -1628.0256648341
Atomization energy at 298.15 K (kcal/mol): -1637.26510735
Atomization enthalpy at 298.15 K (kcal/mol): -1646.748023358
Atomization free energy at 298.15 K (kcal/mol): -1516.06801909