Molecule SMILES: CC(C#N)C(C)(O)C#C
Rotational constants A, B, C (GHz): 2.60786, 1.24771, 1.04688
Dipole moment mu (Debye): 4.7727
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2823
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1198.7711
Zero-point vibrational energy (Hartree): 0.143571
Internal energy at 0 K (Hartree): -401.930914
Internal energy at 298.15 K (Hartree): -401.920519
Enthalpy at 298.15 K (Hartree): -401.919575
Free energy at 298.15 K (Hartree): -401.965746
Heat capacity at 298.15 K (cal/mol K): 38.011
Atomization energy at 0 K (kcal/mol): -1790.040331017
Atomization energy at 298.15 K (kcal/mol): -1799.5157169171
Atomization enthalpy at 298.15 K (kcal/mol): -1809.59162893
Atomization free energy at 298.15 K (kcal/mol): -1669.0202002951