Molecule SMILES: CC(C#N)C(O)C#C
Rotational constants A, B, C (GHz): 3.86452, 1.3002, 1.17845
Dipole moment mu (Debye): 5.0485
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2858
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1032.4198
Zero-point vibrational energy (Hartree): 0.116221
Internal energy at 0 K (Hartree): -362.637114
Internal energy at 298.15 K (Hartree): -362.628114
Enthalpy at 298.15 K (Hartree): -362.62717
Free energy at 298.15 K (Hartree): -362.670606
Heat capacity at 298.15 K (cal/mol K): 31.875
Atomization energy at 0 K (kcal/mol): -1509.868857679
Atomization energy at 298.15 K (kcal/mol): -1517.553332893
Atomization enthalpy at 298.15 K (kcal/mol): -1525.8508844
Atomization free energy at 298.15 K (kcal/mol): -1410.505945074