Molecule SMILES: CC(OCC#C)C1CN1
Rotational constants A, B, C (GHz): 2.63706, 0.9746, 0.78199
Dipole moment mu (Debye): 2.5558
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1495.5287
Zero-point vibrational energy (Hartree): 0.168559
Internal energy at 0 K (Hartree): -403.071552
Internal energy at 298.15 K (Hartree): -403.061477
Enthalpy at 298.15 K (Hartree): -403.060533
Free energy at 298.15 K (Hartree): -403.107565
Heat capacity at 298.15 K (cal/mol K): 36.193
Atomization energy at 0 K (kcal/mol): -1877.9493218451
Atomization energy at 298.15 K (kcal/mol): -1889.4026161131
Atomization enthalpy at 298.15 K (kcal/mol): -1900.664520136
Atomization free energy at 298.15 K (kcal/mol): -1744.2993174801