Molecule SMILES: CCC(C#N)C(O)C#C
Rotational constants A, B, C (GHz): 2.21766, 1.21915, 0.8398
Dipole moment mu (Debye): 3.4108
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1368.2549
Zero-point vibrational energy (Hartree): 0.14451
Internal energy at 0 K (Hartree): -401.92677
Internal energy at 298.15 K (Hartree): -401.916373
Enthalpy at 298.15 K (Hartree): -401.915429
Free energy at 298.15 K (Hartree): -401.962465
Heat capacity at 298.15 K (cal/mol K): 36.867
Atomization energy at 0 K (kcal/mol): -1787.439933721
Atomization energy at 298.15 K (kcal/mol): -1796.9140646031
Atomization enthalpy at 298.15 K (kcal/mol): -1806.989976616
Atomization free energy at 298.15 K (kcal/mol): -1666.961343266