Molecule SMILES: CC(C)(C#N)C(O)C#C
Rotational constants A, B, C (GHz): 2.60897, 1.23564, 1.05467
Dipole moment mu (Debye): 5.1286
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2829
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1195.9655
Zero-point vibrational energy (Hartree): 0.143759
Internal energy at 0 K (Hartree): -401.927245
Internal energy at 298.15 K (Hartree): -401.91682
Enthalpy at 298.15 K (Hartree): -401.915876
Free energy at 298.15 K (Hartree): -401.962036
Heat capacity at 298.15 K (cal/mol K): 37.972
Atomization energy at 0 K (kcal/mol): -1787.7380004961
Atomization energy at 298.15 K (kcal/mol): -1797.194561126
Atomization enthalpy at 298.15 K (kcal/mol): -1807.2704731391
Atomization free energy at 298.15 K (kcal/mol): -1666.692141905