Molecule SMILES: CC(CO)(C#C)C#N
Rotational constants A, B, C (GHz): 2.52038, 1.74476, 1.40694
Dipole moment mu (Debye): 2.9108
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 946.5517
Zero-point vibrational energy (Hartree): 0.116225
Internal energy at 0 K (Hartree): -362.635284
Internal energy at 298.15 K (Hartree): -362.626346
Enthalpy at 298.15 K (Hartree): -362.625402
Free energy at 298.15 K (Hartree): -362.668372
Heat capacity at 298.15 K (cal/mol K): 32.14
Atomization energy at 0 K (kcal/mol): -1508.7205162091
Atomization energy at 298.15 K (kcal/mol): -1516.443896981
Atomization enthalpy at 298.15 K (kcal/mol): -1524.741448488
Atomization free energy at 298.15 K (kcal/mol): -1409.104089968